Molecule SMILES: CC1C2CC2C(O)C1C
Rotational constants A, B, C (GHz): 2.26974, 1.61729, 1.18339
Dipole moment mu (Debye): 1.4564
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1158.0639
Zero-point vibrational energy (Hartree): 0.206479
Internal energy at 0 K (Hartree): -388.289593
Internal energy at 298.15 K (Hartree): -388.280335
Enthalpy at 298.15 K (Hartree): -388.27939
Free energy at 298.15 K (Hartree): -388.323014
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -2163.0335631441
Atomization energy at 298.15 K (kcal/mol): -2177.6658180061
Atomization enthalpy at 298.15 K (kcal/mol): -2190.706082535
Atomization free energy at 298.15 K (kcal/mol): -2008.0087197121