Molecule SMILES: CC1C(=O)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.34783, 1.31968, 1.16355
Dipole moment mu (Debye): 2.5779
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1133.5692
Zero-point vibrational energy (Hartree): 0.131706
Internal energy at 0 K (Hartree): -458.978279
Internal energy at 298.15 K (Hartree): -458.968761
Enthalpy at 298.15 K (Hartree): -458.967817
Free energy at 298.15 K (Hartree): -459.012935
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1695.3573805341
Atomization energy at 298.15 K (kcal/mol): -1704.4939115741
Atomization enthalpy at 298.15 K (kcal/mol): -1713.976827582
Atomization free energy at 298.15 K (kcal/mol): -1580.7083486891