Molecule SMILES: O=CC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.29569, 1.19291, 1.08481
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1139.3936
Zero-point vibrational energy (Hartree): 0.135958
Internal energy at 0 K (Hartree): -421.86348
Internal energy at 298.15 K (Hartree): -421.85562
Enthalpy at 298.15 K (Hartree): -421.854676
Free energy at 298.15 K (Hartree): -421.896123
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1759.9958276061
Atomization energy at 298.15 K (kcal/mol): -1770.1733960771
Atomization enthalpy at 298.15 K (kcal/mol): -1779.656312085
Atomization free energy at 298.15 K (kcal/mol): -1644.3396438161