Molecule SMILES: OC(C=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 4.03639, 0.97637, 0.91271
Dipole moment mu (Debye): 3.1632
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1281.5124
Zero-point vibrational energy (Hartree): 0.132982
Internal energy at 0 K (Hartree): -496.073868
Internal energy at 298.15 K (Hartree): -496.064624
Enthalpy at 298.15 K (Hartree): -496.063679
Free energy at 298.15 K (Hartree): -496.108619
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1618.6644855721
Atomization energy at 298.15 K (kcal/mol): -1627.972326569
Atomization enthalpy at 298.15 K (kcal/mol): -1637.454615068
Atomization free energy at 298.15 K (kcal/mol): -1503.8190434101