Molecule SMILES: NC(=O)C(O)C(O)CO
Rotational constants A, B, C (GHz): 2.9755, 1.03104, 0.80607
Dipole moment mu (Debye): 3.5472
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1372.4083
Zero-point vibrational energy (Hartree): 0.146264
Internal energy at 0 K (Hartree): -513.387713
Internal energy at 298.15 K (Hartree): -513.37783
Enthalpy at 298.15 K (Hartree): -513.376886
Free energy at 298.15 K (Hartree): -513.422662
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -1666.658256419
Atomization energy at 298.15 K (kcal/mol): -1676.4530444
Atomization enthalpy at 298.15 K (kcal/mol): -1686.5289564131
Atomization free energy at 298.15 K (kcal/mol): -1544.943473234