Molecule SMILES: NC(=[NH2+])C1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 2.92798, 1.52477, 1.00407
Dipole moment mu (Debye): 8.5633
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1082.2986
Zero-point vibrational energy (Hartree): 0.102111
Internal energy at 0 K (Hartree): -470.038212
Internal energy at 298.15 K (Hartree): -470.030361
Enthalpy at 298.15 K (Hartree): -470.029417
Free energy at 298.15 K (Hartree): -470.070437
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1423.829216162
Atomization energy at 298.15 K (kcal/mol): -1431.3448914551
Atomization enthalpy at 298.15 K (kcal/mol): -1439.0488194481
Atomization free energy at 298.15 K (kcal/mol): -1327.042855511