Molecule SMILES: CC12CC(=O)C1(C)CO2
Rotational constants A, B, C (GHz): 2.27982, 1.57037, 1.41677
Dipole moment mu (Debye): 2.2428
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1052.2109
Zero-point vibrational energy (Hartree): 0.156601
Internal energy at 0 K (Hartree): -423.024464
Internal energy at 298.15 K (Hartree): -423.015392
Enthalpy at 298.15 K (Hartree): -423.014448
Free energy at 298.15 K (Hartree): -423.058059
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1860.6721165481
Atomization energy at 298.15 K (kcal/mol): -1871.8662495991
Atomization enthalpy at 298.15 K (kcal/mol): -1882.5351576171
Atomization free energy at 298.15 K (kcal/mol): -1732.242359554