Molecule SMILES: CC12CC1CC(C2)C=O
Rotational constants A, B, C (GHz): 3.63949, 1.0164, 0.90888
Dipole moment mu (Debye): 2.9803
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1344.4955
Zero-point vibrational energy (Hartree): 0.182685
Internal energy at 0 K (Hartree): -387.111247
Internal energy at 298.15 K (Hartree): -387.102507
Enthalpy at 298.15 K (Hartree): -387.101563
Free energy at 298.15 K (Hartree): -387.144821
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -2051.4624629441
Atomization energy at 298.15 K (kcal/mol): -2064.6426619801
Atomization enthalpy at 298.15 K (kcal/mol): -2076.497562008
Atomization free energy at 298.15 K (kcal/mol): -1909.9045901611