Molecule SMILES: OCC1(CC1C=O)C=O
Rotational constants A, B, C (GHz): 2.7556, 1.02239, 0.91126
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1305.3779
Zero-point vibrational energy (Hartree): 0.133513
Internal energy at 0 K (Hartree): -458.964651
Internal energy at 298.15 K (Hartree): -458.955479
Enthalpy at 298.15 K (Hartree): -458.954535
Free energy at 298.15 K (Hartree): -458.999043
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1686.8056878821
Atomization energy at 298.15 K (kcal/mol): -1696.1593370361
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6422530441
Atomization free energy at 298.15 K (kcal/mol): -1571.990993661