Molecule SMILES: OCC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.06666, 1.30242, 0.90913
Dipole moment mu (Debye): 1.0128
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1271.3231
Zero-point vibrational energy (Hartree): 0.133039
Internal energy at 0 K (Hartree): -458.963443
Internal energy at 298.15 K (Hartree): -458.953952
Enthalpy at 298.15 K (Hartree): -458.953008
Free energy at 298.15 K (Hartree): -458.998084
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1686.0476570101
Atomization energy at 298.15 K (kcal/mol): -1695.2011307931
Atomization enthalpy at 298.15 K (kcal/mol): -1704.6840468011
Atomization free energy at 298.15 K (kcal/mol): -1571.38921253