Molecule SMILES: CC12CC1C(=O)CO2
Rotational constants A, B, C (GHz): 3.99716, 1.78521, 1.52196
Dipole moment mu (Debye): 2.5289
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 864.5346
Zero-point vibrational energy (Hartree): 0.129939
Internal energy at 0 K (Hartree): -383.751659
Internal energy at 298.15 K (Hartree): -383.744441
Enthalpy at 298.15 K (Hartree): -383.743497
Free energy at 298.15 K (Hartree): -383.782935
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1593.6751946651
Atomization energy at 298.15 K (kcal/mol): -1603.3664436611
Atomization enthalpy at 298.15 K (kcal/mol): -1612.256991173
Atomization free energy at 298.15 K (kcal/mol): -1486.2883244771