Molecule SMILES: COc1cc(=O)cco1
Rotational constants A, B, C (GHz): 3.95894, 1.17667, 0.91232
Dipole moment mu (Debye): 5.8202
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1210.6302
Zero-point vibrational energy (Hartree): 0.112818
Internal energy at 0 K (Hartree): -457.803129
Internal energy at 298.15 K (Hartree): -457.795185
Enthalpy at 298.15 K (Hartree): -457.794241
Free energy at 298.15 K (Hartree): -457.836258
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1585.7917990981
Atomization energy at 298.15 K (kcal/mol): -1594.138923816
Atomization enthalpy at 298.15 K (kcal/mol): -1602.435847814
Atomization free energy at 298.15 K (kcal/mol): -1483.555522782