Molecule SMILES: CCC1CC(CO)C1O
Rotational constants A, B, C (GHz): 2.14983, 1.09658, 0.90225
Dipole moment mu (Debye): 1.3368
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1438.029
Zero-point vibrational energy (Hartree): 0.20443
Internal energy at 0 K (Hartree): -425.408871
Internal energy at 298.15 K (Hartree): -425.398333
Enthalpy at 298.15 K (Hartree): -425.397389
Free energy at 298.15 K (Hartree): -425.444691
Heat capacity at 298.15 K (cal/mol K): 38.628
Atomization energy at 0 K (kcal/mol): -2101.205728883
Atomization energy at 298.15 K (kcal/mol): -2115.0341447161
Atomization enthalpy at 298.15 K (kcal/mol): -2128.075036754
Atomization free energy at 298.15 K (kcal/mol): -1947.43025587