Molecule SMILES: NC1=[NH+]C(=CN1)C([O-])=O
Rotational constants A, B, C (GHz): 4.1403, 1.1222, 0.88366
Dipole moment mu (Debye): 13.5434
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1209.3316
Zero-point vibrational energy (Hartree): 0.101767
Internal energy at 0 K (Hartree): -470.04628
Internal energy at 298.15 K (Hartree): -470.038209
Enthalpy at 298.15 K (Hartree): -470.037264
Free energy at 298.15 K (Hartree): -470.07917
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1428.891958774
Atomization energy at 298.15 K (kcal/mol): -1436.269582087
Atomization enthalpy at 298.15 K (kcal/mol): -1443.972882571
Atomization free energy at 298.15 K (kcal/mol): -1332.522891608