Molecule SMILES: CC1CC11CC(=O)C1C
Rotational constants A, B, C (GHz): 2.63951, 1.19586, 1.03631
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1273.3725
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -387.094059
Internal energy at 298.15 K (Hartree): -387.084481
Enthalpy at 298.15 K (Hartree): -387.083537
Free energy at 298.15 K (Hartree): -387.128689
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -2040.6768382521
Atomization energy at 298.15 K (kcal/mol): -2053.3311847461
Atomization enthalpy at 298.15 K (kcal/mol): -2065.186084774
Atomization free energy at 298.15 K (kcal/mol): -1899.7816149731