Molecule SMILES: CC12CC1COCC2=O
Rotational constants A, B, C (GHz): 2.25636, 1.83865, 1.22514
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1060.885
Zero-point vibrational energy (Hartree): 0.159687
Internal energy at 0 K (Hartree): -423.036816
Internal energy at 298.15 K (Hartree): -423.028548
Enthalpy at 298.15 K (Hartree): -423.027604
Free energy at 298.15 K (Hartree): -423.06954
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1868.4231077161
Atomization energy at 298.15 K (kcal/mol): -1880.1217580031
Atomization enthalpy at 298.15 K (kcal/mol): -1890.790666021
Atomization free energy at 298.15 K (kcal/mol): -1739.4467903831