Molecule SMILES: NC1=C[NH+]=C(N1)C([O-])=O
Rotational constants A, B, C (GHz): 3.52937, 0.81124, 0.66063
Dipole moment mu (Debye): 4.4405
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1557.4249
Zero-point vibrational energy (Hartree): 0.100822
Internal energy at 0 K (Hartree): -470.052745
Internal energy at 298.15 K (Hartree): -470.043318
Enthalpy at 298.15 K (Hartree): -470.042373
Free energy at 298.15 K (Hartree): -470.089688
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1432.948804459
Atomization energy at 298.15 K (kcal/mol): -1439.475525568
Atomization enthalpy at 298.15 K (kcal/mol): -1447.178826052
Atomization free energy at 298.15 K (kcal/mol): -1339.12303127