Molecule SMILES: C1C(COCO1)C=O
Rotational constants A, B, C (GHz): 4.59618, 1.38378, 1.14082
Dipole moment mu (Debye): 2.2988
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1004.0929
Zero-point vibrational energy (Hartree): 0.131262
Internal energy at 0 K (Hartree): -420.878411
Internal energy at 298.15 K (Hartree): -420.871133
Enthalpy at 298.15 K (Hartree): -420.870189
Free energy at 298.15 K (Hartree): -420.910692
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1536.5373626701
Atomization energy at 298.15 K (kcal/mol): -1546.190333617
Atomization enthalpy at 298.15 K (kcal/mol): -1555.080881129
Atomization free energy at 298.15 K (kcal/mol): -1429.525115355