Computational Methodology: As a first step in the workflow of data generation, molecules were extracted from the PubChemQC PM6 database, ensuring a diverse set of known molecules. Open Babel software was used to generate input files compatible with the GAMESS quantum chemistry program for the target molecules. For most elements, electronic properties were computed using B3LYP functional with the 6-31G* basis set. For heavier elements, specific basis sets were employed, and effective core potentials were applied for certain metals. These calculations yielded various properties, including orbital energies, dipole moments, and more.