Molecule SMILES: CC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.59729, 2.19714, 1.405
Dipole moment mu (Debye): 2.9623
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 933.2623
Zero-point vibrational energy (Hartree): 0.152684
Internal energy at 0 K (Hartree): -347.808324
Internal energy at 298.15 K (Hartree): -347.800284
Enthalpy at 298.15 K (Hartree): -347.79934
Free energy at 298.15 K (Hartree): -347.840965
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1765.5662249991
Atomization energy at 298.15 K (kcal/mol): -1776.519394594
Atomization enthalpy at 298.15 K (kcal/mol): -1786.595934116
Atomization free energy at 298.15 K (kcal/mol): -1645.920966496