Molecule SMILES: C1C(=C(CO1)CO)CO
Rotational constants A, B, C (GHz): 2.35406, 1.39208, 0.93708
Dipole moment mu (Debye): 2.089
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1244.685
Zero-point vibrational energy (Hartree): 0.159204
Internal energy at 0 K (Hartree): -460.151082
Internal energy at 298.15 K (Hartree): -460.141948
Enthalpy at 298.15 K (Hartree): -460.141004
Free energy at 298.15 K (Hartree): -460.185389
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1803.4501983471
Atomization energy at 298.15 K (kcal/mol): -1814.6047983311
Atomization enthalpy at 298.15 K (kcal/mol): -1825.2737063491
Atomization free energy at 298.15 K (kcal/mol): -1675.2112040891