Molecule SMILES: COC(=N)C(CO)CO
Rotational constants A, B, C (GHz): 2.79237, 0.94469, 0.77886
Dipole moment mu (Debye): 3.1368
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1497.6683
Zero-point vibrational energy (Hartree): 0.169567
Internal energy at 0 K (Hartree): -477.413872
Internal energy at 298.15 K (Hartree): -477.403354
Enthalpy at 298.15 K (Hartree): -477.40241
Free energy at 298.15 K (Hartree): -477.450236
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -1819.4064971991
Atomization energy at 298.15 K (kcal/mol): -1830.580549962
Atomization enthalpy at 298.15 K (kcal/mol): -1841.842453985
Atomization free energy at 298.15 K (kcal/mol): -1685.4647011491