Molecule SMILES: OC1CC=C(C=O)C1O
Rotational constants A, B, C (GHz): 2.76476, 1.43619, 1.06452
Dipole moment mu (Debye): 3.0531
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1113.9029
Zero-point vibrational energy (Hartree): 0.135934
Internal energy at 0 K (Hartree): -458.986364
Internal energy at 298.15 K (Hartree): -458.978207
Enthalpy at 298.15 K (Hartree): -458.977263
Free energy at 298.15 K (Hartree): -459.019059
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1700.4307907991
Atomization energy at 298.15 K (kcal/mol): -1710.421361588
Atomization enthalpy at 298.15 K (kcal/mol): -1719.904277596
Atomization free energy at 298.15 K (kcal/mol): -1584.5512138051