Molecule SMILES: OCC(O)CC(O)CO
Rotational constants A, B, C (GHz): 4.58048, 0.65483, 0.59603
Dipole moment mu (Debye): 1.884
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1828.5026
Zero-point vibrational energy (Hartree): 0.180907
Internal energy at 0 K (Hartree): -498.487203
Internal energy at 298.15 K (Hartree): -498.476715
Enthalpy at 298.15 K (Hartree): -498.475771
Free energy at 298.15 K (Hartree): -498.522964
Heat capacity at 298.15 K (cal/mol K): 38.539
Atomization energy at 0 K (kcal/mol): -1877.3506782591
Atomization energy at 298.15 K (kcal/mol): -1889.432109036
Atomization enthalpy at 298.15 K (kcal/mol): -1901.287009064
Atomization free energy at 298.15 K (kcal/mol): -1736.3970966431