Molecule SMILES: CC1CC(=O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.9346, 1.55956, 1.43032
Dipole moment mu (Debye): 1.6801
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1052.798
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -458.978686
Internal energy at 298.15 K (Hartree): -458.969432
Enthalpy at 298.15 K (Hartree): -458.968488
Free energy at 298.15 K (Hartree): -459.012541
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1695.6127766971
Atomization energy at 298.15 K (kcal/mol): -1704.914970113
Atomization enthalpy at 298.15 K (kcal/mol): -1714.397886121
Atomization free energy at 298.15 K (kcal/mol): -1580.461110143