Molecule SMILES: CC1OC(=O)C=C1C
Rotational constants A, B, C (GHz): 3.4305, 1.81188, 1.27196
Dipole moment mu (Debye): 5.3377
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 952.1232
Zero-point vibrational energy (Hartree): 0.130183
Internal energy at 0 K (Hartree): -383.806707
Internal energy at 298.15 K (Hartree): -383.798997
Enthalpy at 298.15 K (Hartree): -383.798053
Free energy at 298.15 K (Hartree): -383.838636
Heat capacity at 298.15 K (cal/mol K): 28.339
Atomization energy at 0 K (kcal/mol): -1628.2183100971
Atomization energy at 298.15 K (kcal/mol): -1637.600824665
Atomization enthalpy at 298.15 K (kcal/mol): -1646.491372177
Atomization free energy at 298.15 K (kcal/mol): -1521.241203286