Molecule SMILES: CC1C2CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.67882, 1.46223, 1.40839
Dipole moment mu (Debye): 3.0741
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1064.8479
Zero-point vibrational energy (Hartree): 0.185222
Internal energy at 0 K (Hartree): -387.139394
Internal energy at 298.15 K (Hartree): -387.131622
Enthalpy at 298.15 K (Hartree): -387.130678
Free energy at 298.15 K (Hartree): -387.171295
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -2069.124958767
Atomization energy at 298.15 K (kcal/mol): -2082.9125865151
Atomization enthalpy at 298.15 K (kcal/mol): -2094.767486543
Atomization free energy at 298.15 K (kcal/mol): -1926.5172634271