Molecule SMILES: CC1C(O)CC1CCO
Rotational constants A, B, C (GHz): 3.51772, 0.76642, 0.69329
Dipole moment mu (Debye): 2.6031
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1681.0253
Zero-point vibrational energy (Hartree): 0.204305
Internal energy at 0 K (Hartree): -425.409386
Internal energy at 298.15 K (Hartree): -425.398811
Enthalpy at 298.15 K (Hartree): -425.397866
Free energy at 298.15 K (Hartree): -425.445241
Heat capacity at 298.15 K (cal/mol K): 38.752
Atomization energy at 0 K (kcal/mol): -2101.5288960181
Atomization energy at 298.15 K (kcal/mol): -2115.3340940181
Atomization enthalpy at 298.15 K (kcal/mol): -2128.374358547
Atomization free energy at 298.15 K (kcal/mol): -1947.77538582