For each conformation, electronic properties (energy, DFT Hamiltonian matrix, DFT overlap matrix, etc.) were computed using the Kohn-Sham DFT method at the ωB97X-D/def2-SVP level of theory with the Psi4 quantum chemistry software. Additionally, interatomic forces were calculated at the same level of theory for about 452,000 molecules and 2.9 million conformations.