Molecule SMILES: CC12CC1CC(O)C2
Rotational constants A, B, C (GHz): 3.598, 1.71414, 1.56398
Dipole moment mu (Debye): 1.3978
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 927.6928
Zero-point vibrational energy (Hartree): 0.17808
Internal energy at 0 K (Hartree): -349.011784
Internal energy at 298.15 K (Hartree): -349.00401
Enthalpy at 298.15 K (Hartree): -349.003065
Free energy at 298.15 K (Hartree): -349.04316
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1892.896586225
Atomization energy at 298.15 K (kcal/mol): -1905.7937787021
Atomization enthalpy at 298.15 K (kcal/mol): -1917.055682725
Atomization free energy at 298.15 K (kcal/mol): -1759.0865670651