Molecule SMILES: OC1C2CCC(O2)C1O
Rotational constants A, B, C (GHz): 2.35078, 1.83635, 1.55056
Dipole moment mu (Debye): 2.028
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 951.7488
Zero-point vibrational energy (Hartree): 0.162244
Internal energy at 0 K (Hartree): -460.170121
Internal energy at 298.15 K (Hartree): -460.162596
Enthalpy at 298.15 K (Hartree): -460.161652
Free energy at 298.15 K (Hartree): -460.201923
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1815.3973421981
Atomization energy at 298.15 K (kcal/mol): -1827.561604163
Atomization enthalpy at 298.15 K (kcal/mol): -1838.230512181
Atomization free energy at 298.15 K (kcal/mol): -1685.5864378951