Molecule SMILES: CC(O)C(O)C1CC1O
Rotational constants A, B, C (GHz): 2.791, 1.07798, 0.85176
Dipole moment mu (Debye): 3.0652
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1393.4228
Zero-point vibrational energy (Hartree): 0.179891
Internal energy at 0 K (Hartree): -461.338295
Internal energy at 298.15 K (Hartree): -461.327896
Enthalpy at 298.15 K (Hartree): -461.326952
Free energy at 298.15 K (Hartree): -461.373694
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -1920.5854208501
Atomization energy at 298.15 K (kcal/mol): -1932.723327437
Atomization enthalpy at 298.15 K (kcal/mol): -1944.578227465
Atomization free energy at 298.15 K (kcal/mol): -1779.660704648