Molecule SMILES: CC(O)CC(CO)CO
Rotational constants A, B, C (GHz): 2.40283, 0.91966, 0.76044
Dipole moment mu (Debye): 4.0044
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1588.9202
Zero-point vibrational energy (Hartree): 0.203391
Internal energy at 0 K (Hartree): -462.553149
Internal energy at 298.15 K (Hartree): -462.541853
Enthalpy at 298.15 K (Hartree): -462.540909
Free energy at 298.15 K (Hartree): -462.58964
Heat capacity at 298.15 K (cal/mol K): 40.96
Atomization energy at 0 K (kcal/mol): -2055.0656196221
Atomization energy at 298.15 K (kcal/mol): -2068.4177561241
Atomization enthalpy at 298.15 K (kcal/mol): -2081.4586481621
Atomization free energy at 298.15 K (kcal/mol): -1901.455181476