Molecule SMILES: CC12C(O)C3C1CCC23
Rotational constants A, B, C (GHz): 2.78146, 1.54861, 1.33951
Dipole moment mu (Debye): 1.6164
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1061.6209
Zero-point vibrational energy (Hartree): 0.183789
Internal energy at 0 K (Hartree): -387.063916
Internal energy at 298.15 K (Hartree): -387.055798
Enthalpy at 298.15 K (Hartree): -387.054854
Free energy at 298.15 K (Hartree): -387.096001
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -2021.7618344651
Atomization energy at 298.15 K (kcal/mol): -2035.332344099
Atomization enthalpy at 298.15 K (kcal/mol): -2047.187244127
Atomization free energy at 298.15 K (kcal/mol): -1879.269600781