Flexible electronic materials have the potential to revolutionize the electronics industry by making “wearable” electronics and “smart” product tagging ubiquitous. We seek to find and characterize flexible, organic molecules that can serve as good conductors. Calculations of hole mobility are useful in determining the conductive properties of molecular solids. We may screen potential flexible electronic materials for desired electronic properties by calculating the hole mobility. To calculate hole mobility we employ a method presented by Deng and Goddard [Wei-Qiao Deng and William A. Goddard III, J. Phys. Chem. B. 2004, 108, 8614-8621.]. The method determines hole mobility based on monomer electronic structure and nearest-neighbor monomer-monomer intermolecular potentials in a molecular solid. We have transformed the theoretical method of Deng and Goddard into computer code and have validated our implementation by comparison to published theoretical and experimental values of hole mobility for oligoacenes. We then compared the oligoacene mobilities to that of 3-phenyl-1-ureidonitrile (PUN), a molecule that has been proposed for molecular electronic data storage applications [L. P. Ma et al, App. Phys. Lett., 1998, 73, 3303-3305].