Molecule SMILES: OCC(O)C(CO)CO
Rotational constants A, B, C (GHz): 2.08507, 1.11055, 0.77041
Dipole moment mu (Debye): 3.0913
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1468.0657
Zero-point vibrational energy (Hartree): 0.1803
Internal energy at 0 K (Hartree): -498.473138
Internal energy at 298.15 K (Hartree): -498.462158
Enthalpy at 298.15 K (Hartree): -498.461214
Free energy at 298.15 K (Hartree): -498.509415
Heat capacity at 298.15 K (cal/mol K): 39.583
Atomization energy at 0 K (kcal/mol): -1868.5247641741
Atomization energy at 298.15 K (kcal/mol): -1880.297460523
Atomization enthalpy at 298.15 K (kcal/mol): -1892.152360551
Atomization free energy at 298.15 K (kcal/mol): -1727.8949772021