Molecule SMILES: NC(=O)C(O)CO
Rotational constants A, B, C (GHz): 4.64855, 1.83316, 1.45161
Dipole moment mu (Debye): 3.4994
Isotropic polarizability alpha (Bohr^3): 50.25
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 810.3812
Zero-point vibrational energy (Hartree): 0.112764
Internal energy at 0 K (Hartree): -398.878264
Internal energy at 298.15 K (Hartree): -398.870448
Enthalpy at 298.15 K (Hartree): -398.869503
Free energy at 298.15 K (Hartree): -398.910363
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1291.688998451
Atomization energy at 298.15 K (kcal/mol): -1299.22600905
Atomization enthalpy at 298.15 K (kcal/mol): -1306.930564552
Atomization free energy at 298.15 K (kcal/mol): -1200.06703687