Molecule SMILES: C1CC(C1)C2(CC2)C=O
Rotational constants A, B, C (GHz): 2.9162, 1.10933, 0.99249
Dipole moment mu (Debye): 2.8078
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1301.7018
Zero-point vibrational energy (Hartree): 0.182217
Internal energy at 0 K (Hartree): -387.079817
Internal energy at 298.15 K (Hartree): -387.070911
Enthalpy at 298.15 K (Hartree): -387.069967
Free energy at 298.15 K (Hartree): -387.1138
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -2031.739855074
Atomization energy at 298.15 K (kcal/mol): -2044.8158876161
Atomization enthalpy at 298.15 K (kcal/mol): -2056.670787644
Atomization free energy at 298.15 K (kcal/mol): -1890.438633472