Molecule SMILES: CC1CCC11CCC1=O
Rotational constants A, B, C (GHz): 2.37726, 1.31657, 1.25323
Dipole moment mu (Debye): 2.6362
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1176.4982
Zero-point vibrational energy (Hartree): 0.181809
Internal energy at 0 K (Hartree): -387.096177
Internal energy at 298.15 K (Hartree): -387.087144
Enthalpy at 298.15 K (Hartree): -387.0862
Free energy at 298.15 K (Hartree): -387.130529
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -2042.0059023141
Atomization energy at 298.15 K (kcal/mol): -2055.0022412131
Atomization enthalpy at 298.15 K (kcal/mol): -2066.857141241
Atomization free energy at 298.15 K (kcal/mol): -1900.9362315331