Molecule SMILES: NC(=[NH2+])C1=C([O-])N=CN1
Rotational constants A, B, C (GHz): 2.87878, 1.55452, 1.01222
Dipole moment mu (Debye): 7.6262
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1091.617
Zero-point vibrational energy (Hartree): 0.11515
Internal energy at 0 K (Hartree): -450.182708
Internal energy at 298.15 K (Hartree): -450.174731
Enthalpy at 298.15 K (Hartree): -450.173787
Free energy at 298.15 K (Hartree): -450.214949
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1502.230818131
Atomization energy at 298.15 K (kcal/mol): -1510.555980034
Atomization enthalpy at 298.15 K (kcal/mol): -1518.852904032
Atomization free energy at 298.15 K (kcal/mol): -1398.716933491