Molecule SMILES: OC1C(O)C1CC1CO1
Rotational constants A, B, C (GHz): 3.47322, 0.88321, 0.83773
Dipole moment mu (Debye): 2.6562
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1429.0324
Zero-point vibrational energy (Hartree): 0.157745
Internal energy at 0 K (Hartree): -460.105832
Internal energy at 298.15 K (Hartree): -460.096578
Enthalpy at 298.15 K (Hartree): -460.095633
Free energy at 298.15 K (Hartree): -460.140811
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1775.0554160971
Atomization energy at 298.15 K (kcal/mol): -1786.134715001
Atomization enthalpy at 298.15 K (kcal/mol): -1796.80299551
Atomization free energy at 298.15 K (kcal/mol): -1647.238107887