Molecule SMILES: CC1CC2CC1CC2=O
Rotational constants A, B, C (GHz): 2.53398, 1.50626, 1.41232
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1063.8597
Zero-point vibrational energy (Hartree): 0.185244
Internal energy at 0 K (Hartree): -387.139226
Internal energy at 298.15 K (Hartree): -387.131525
Enthalpy at 298.15 K (Hartree): -387.130581
Free energy at 298.15 K (Hartree): -387.171202
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -2069.0195372551
Atomization energy at 298.15 K (kcal/mol): -2082.8517181421
Atomization enthalpy at 298.15 K (kcal/mol): -2094.70661817
Atomization free energy at 298.15 K (kcal/mol): -1926.4589050901