Molecule SMILES: COC(CO)C(O)CO
Rotational constants A, B, C (GHz): 2.65966, 0.91985, 0.80396
Dipole moment mu (Debye): 3.1365
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1498.2622
Zero-point vibrational energy (Hartree): 0.179846
Internal energy at 0 K (Hartree): -498.471682
Internal energy at 298.15 K (Hartree): -498.460609
Enthalpy at 298.15 K (Hartree): -498.459665
Free energy at 298.15 K (Hartree): -498.508392
Heat capacity at 298.15 K (cal/mol K): 38.973
Atomization energy at 0 K (kcal/mol): -1867.6111110701
Atomization energy at 298.15 K (kcal/mol): -1879.325449082
Atomization enthalpy at 298.15 K (kcal/mol): -1891.18034911
Atomization free energy at 298.15 K (kcal/mol): -1727.253035495