Molecule SMILES: C(C(CO)(CO)C=O)O
Rotational constants A, B, C (GHz): 2.09141, 1.32203, 1.04622
Dipole moment mu (Debye): 1.7164
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1210.3234
Zero-point vibrational energy (Hartree): 0.157038
Internal energy at 0 K (Hartree): -497.288704
Internal energy at 298.15 K (Hartree): -497.278525
Enthalpy at 298.15 K (Hartree): -497.277581
Free energy at 298.15 K (Hartree): -497.32386
Heat capacity at 298.15 K (cal/mol K): 36.656
Atomization energy at 0 K (kcal/mol): -1753.1333891821
Atomization energy at 298.15 K (kcal/mol): -1763.631614752
Atomization enthalpy at 298.15 K (kcal/mol): -1774.3005227701
Atomization free energy at 298.15 K (kcal/mol): -1625.171126393