Molecule SMILES: C(C(CO)C(=O)CO)O
Rotational constants A, B, C (GHz): 2.86841, 0.87599, 0.75976
Dipole moment mu (Debye): 3.1498
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1509.6172
Zero-point vibrational energy (Hartree): 0.156768
Internal energy at 0 K (Hartree): -497.299502
Internal energy at 298.15 K (Hartree): -497.289124
Enthalpy at 298.15 K (Hartree): -497.28818
Free energy at 298.15 K (Hartree): -497.335762
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1759.9092313641
Atomization energy at 298.15 K (kcal/mol): -1770.282582643
Atomization enthalpy at 298.15 K (kcal/mol): -1780.951490661
Atomization free energy at 298.15 K (kcal/mol): -1632.639738511