Molecule SMILES: NC=[NH+]CC(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.33085, 1.06506, 0.93491
Dipole moment mu (Debye): 3.5702
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1334.9596
Zero-point vibrational energy (Hartree): 0.148373
Internal energy at 0 K (Hartree): -472.441662
Internal energy at 298.15 K (Hartree): -472.432118
Enthalpy at 298.15 K (Hartree): -472.431174
Free energy at 298.15 K (Hartree): -472.476834
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1676.312482384
Atomization energy at 298.15 K (kcal/mol): -1686.319995916
Atomization enthalpy at 298.15 K (kcal/mol): -1696.395907929
Atomization free energy at 298.15 K (kcal/mol): -1554.633467212