Computational Methodology: QM9 focuses on organic molecules with selection process opting for neutral molecules and excluding cations and anions. While, zwitterions are kept due to their importance in biomolecules like amino acids, heavier halogens (sulfur, bromine, chlorine, iodine) are excluded from the selection. Initial 3D structures were generated using SMILES strings followed by geometry optimization using computational methods (pre-optimization at PM7 semi-empirical level with MOPAC software and final optimization at B3LYP/6-31G(2df,p) with the Gaussian 09 software ). Stringent convergence criteria were employed to guarantee high-quality structures. Following geometry optimization, the B3LYP/6-31G(2df,p) level was employed to calculate various properties for each molecule. Notably, for 6,095 constitutional isomers of C 7 H 10 O 2 , a more accurate method G4MP2 was employed for energetics calculations.