Considering the direct influence that electronic structure has on the given chemical property of a given organic molecule, in this study we embark on the task of developing a model for the predictive generation of molecular structures with desired molecular orbital characteristics. We have chosen to predict HOMO (highest occupied molecular orbital) energy values of small organic molecules. These energy values are essential to the performance of photovoltaic materials and intimately relate to the power conversion efficiency (PCE) coefficient, crucial for light-to-electricity energy conversion in solar cells .