Molecule SMILES: CC12CC1(CO)C1CC21
Rotational constants A, B, C (GHz): 2.40425, 1.45016, 1.16649
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1162.1338
Zero-point vibrational energy (Hartree): 0.182244
Internal energy at 0 K (Hartree): -387.044909
Internal energy at 298.15 K (Hartree): -387.035965
Enthalpy at 298.15 K (Hartree): -387.035021
Free energy at 298.15 K (Hartree): -387.078456
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -2009.8347709021
Atomization energy at 298.15 K (kcal/mol): -2022.886958102
Atomization enthalpy at 298.15 K (kcal/mol): -2034.74185813
Atomization free energy at 298.15 K (kcal/mol): -1868.2599553761