Molecule SMILES: CC12CC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 4.36688, 1.81165, 1.60192
Dipole moment mu (Debye): 3.1718
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 833.0872
Zero-point vibrational energy (Hartree): 0.130371
Internal energy at 0 K (Hartree): -383.741857
Internal energy at 298.15 K (Hartree): -383.735017
Enthalpy at 298.15 K (Hartree): -383.734073
Free energy at 298.15 K (Hartree): -383.772575
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1587.524351447
Atomization energy at 298.15 K (kcal/mol): -1597.4527988451
Atomization enthalpy at 298.15 K (kcal/mol): -1606.3433463571
Atomization free energy at 298.15 K (kcal/mol): -1479.7873312371