Molecule SMILES: OC1COCC1C=O
Rotational constants A, B, C (GHz): 3.62245, 1.58295, 1.29179
Dipole moment mu (Debye): 2.9326
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 943.1315
Zero-point vibrational energy (Hartree): 0.12985
Internal energy at 0 K (Hartree): -420.877531
Internal energy at 298.15 K (Hartree): -420.869465
Enthalpy at 298.15 K (Hartree): -420.868521
Free energy at 298.15 K (Hartree): -420.911127
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1535.98515475
Atomization energy at 298.15 K (kcal/mol): -1545.143648605
Atomization enthalpy at 298.15 K (kcal/mol): -1554.034196117
Atomization free energy at 298.15 K (kcal/mol): -1429.79808177