Molecule SMILES: [NH3+]C(CNC=O)C([O-])=O
Rotational constants A, B, C (GHz): 3.45779, 0.92909, 0.78324
Dipole moment mu (Debye): 4.8604
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1395.0697
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -492.341475
Internal energy at 298.15 K (Hartree): -492.332244
Enthalpy at 298.15 K (Hartree): -492.3313
Free energy at 298.15 K (Hartree): -492.376477
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1625.7151766961
Atomization energy at 298.15 K (kcal/mol): -1635.030547801
Atomization enthalpy at 298.15 K (kcal/mol): -1644.5134638091
Atomization free energy at 298.15 K (kcal/mol): -1510.667049127