Molecule SMILES: OC1C=CCOCC1=O
Rotational constants A, B, C (GHz): 2.13024, 1.75736, 1.31814
Dipole moment mu (Debye): 3.8464
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1020.8332
Zero-point vibrational energy (Hartree): 0.135871
Internal energy at 0 K (Hartree): -458.955158
Internal energy at 298.15 K (Hartree): -458.946779
Enthalpy at 298.15 K (Hartree): -458.945835
Free energy at 298.15 K (Hartree): -458.988213
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1680.8487449451
Atomization energy at 298.15 K (kcal/mol): -1690.700008736
Atomization enthalpy at 298.15 K (kcal/mol): -1700.182924744
Atomization free energy at 298.15 K (kcal/mol): -1565.195071191