Molecule SMILES: NC(=O)C(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.31896, 1.2732, 0.97438
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1213.3428
Zero-point vibrational energy (Hartree): 0.122463
Internal energy at 0 K (Hartree): -512.198346
Internal energy at 298.15 K (Hartree): -512.1887
Enthalpy at 298.15 K (Hartree): -512.187756
Free energy at 298.15 K (Hartree): -512.234023
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1548.1713795301
Atomization energy at 298.15 K (kcal/mol): -1556.3377816561
Atomization enthalpy at 298.15 K (kcal/mol): -1565.2277016591
Atomization free energy at 298.15 K (kcal/mol): -1440.284384669