Metal/organic interfaces are key to several fields including electronics, protective coatings and particularly in heterogeneous catalysis. Adsorption of organic species on metallic surfaces can be evaluated via density functional theory (DFT); this approach has been successfully applied to molecules containing 1-6 carbon atoms (C 1-6 ). However, DFT simulations present issues when dealing with: (i) large molecules with non-rigid bonds; (ii) amorphous, partially disordered and/or polymeric structures; (iii) several potential configurations or conformations with different bond patterns. Specifically, molecules with different configurations require a high number of DFT evaluations, while large molecules and amorphous materials heavily influence the computational time due to the size of their minimum representation. Therefore, faster tools are needed to estimate the interaction of molecules derived for instance from plastics and biomass, keeping the accuracy of DFT. The structural information of a set of atoms in an organic compound can be used to infer the molecular thermodynamic properties through Benson's equation, defined as: