Molecule SMILES: OC1COCC=C1C=O
Rotational constants A, B, C (GHz): 2.94663, 1.36691, 0.98041
Dipole moment mu (Debye): 3.2629
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1158.9074
Zero-point vibrational energy (Hartree): 0.136335
Internal energy at 0 K (Hartree): -458.976962
Internal energy at 298.15 K (Hartree): -458.968975
Enthalpy at 298.15 K (Hartree): -458.968031
Free energy at 298.15 K (Hartree): -459.009566
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1694.5309511811
Atomization energy at 298.15 K (kcal/mol): -1704.6281985
Atomization enthalpy at 298.15 K (kcal/mol): -1714.111114508
Atomization free energy at 298.15 K (kcal/mol): -1578.594270868