Molecule SMILES: O=CC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.71025, 1.22317, 1.08157
Dipole moment mu (Debye): 2.3275
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1094.534
Zero-point vibrational energy (Hartree): 0.112564
Internal energy at 0 K (Hartree): -420.655326
Internal energy at 298.15 K (Hartree): -420.647925
Enthalpy at 298.15 K (Hartree): -420.64698
Free energy at 298.15 K (Hartree): -420.687409
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1629.7199391341
Atomization energy at 298.15 K (kcal/mol): -1638.408428748
Atomization enthalpy at 298.15 K (kcal/mol): -1646.704725237
Atomization free energy at 298.15 K (kcal/mol): -1527.0833120761