Molecule SMILES: OCC12CC(CO)(C1)O2
Rotational constants A, B, C (GHz): 3.89453, 0.98312, 0.96269
Dipole moment mu (Debye): 1.2292
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1292.7903
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -460.088988
Internal energy at 298.15 K (Hartree): -460.080034
Enthalpy at 298.15 K (Hartree): -460.07909
Free energy at 298.15 K (Hartree): -460.122804
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1764.485654501
Atomization energy at 298.15 K (kcal/mol): -1775.7532061051
Atomization enthalpy at 298.15 K (kcal/mol): -1786.4221141231
Atomization free energy at 298.15 K (kcal/mol): -1635.9385533241