Molecule SMILES: CC1CC(=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.30814, 1.33478, 0.96089
Dipole moment mu (Debye): 2.7286
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1295.7572
Zero-point vibrational energy (Hartree): 0.181396
Internal energy at 0 K (Hartree): -387.089284
Internal energy at 298.15 K (Hartree): -387.08005
Enthalpy at 298.15 K (Hartree): -387.079106
Free energy at 298.15 K (Hartree): -387.124013
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -2037.6804827771
Atomization energy at 298.15 K (kcal/mol): -2050.5506923671
Atomization enthalpy at 298.15 K (kcal/mol): -2062.405592395
Atomization free energy at 298.15 K (kcal/mol): -1896.847382889