Molecule SMILES: CC12CC1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.38786, 1.49115, 1.26178
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1144.4484
Zero-point vibrational energy (Hartree): 0.180239
Internal energy at 0 K (Hartree): -387.098901
Internal energy at 298.15 K (Hartree): -387.089174
Enthalpy at 298.15 K (Hartree): -387.08823
Free energy at 298.15 K (Hartree): -387.132801
Heat capacity at 298.15 K (cal/mol K): 36.603
Atomization energy at 0 K (kcal/mol): -2043.7152368301
Atomization energy at 298.15 K (kcal/mol): -2056.2760844831
Atomization enthalpy at 298.15 K (kcal/mol): -2068.130984511
Atomization free energy at 298.15 K (kcal/mol): -1902.361931981