Molecule SMILES: ON=C1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.6914, 1.30908, 1.04618
Dipole moment mu (Debye): 3.4449
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1136.4695
Zero-point vibrational energy (Hartree): 0.121284
Internal energy at 0 K (Hartree): -512.078779
Internal energy at 298.15 K (Hartree): -512.069097
Enthalpy at 298.15 K (Hartree): -512.068153
Free energy at 298.15 K (Hartree): -512.113889
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1473.1420109271
Atomization energy at 298.15 K (kcal/mol): -1481.285822729
Atomization enthalpy at 298.15 K (kcal/mol): -1490.175742732
Atomization free energy at 298.15 K (kcal/mol): -1364.899218463