Molecule SMILES: O=C1CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.19712, 2.30353, 1.52937
Dipole moment mu (Debye): 4.9289
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 804.4733
Zero-point vibrational energy (Hartree): 0.10766
Internal energy at 0 K (Hartree): -382.565752
Internal energy at 298.15 K (Hartree): -382.559209
Enthalpy at 298.15 K (Hartree): -382.558264
Free energy at 298.15 K (Hartree): -382.596613
Heat capacity at 298.15 K (cal/mol K): 24.882
Atomization energy at 0 K (kcal/mol): -1477.359498916
Atomization energy at 298.15 K (kcal/mol): -1485.697210999
Atomization enthalpy at 298.15 K (kcal/mol): -1493.401138992
Atomization free energy at 298.15 K (kcal/mol): -1383.083174265