Molecule SMILES: NC(=[NH2+])N1N=NC=C1[O-]
Rotational constants A, B, C (GHz): 2.83778, 1.76, 1.08637
Dipole moment mu (Debye): 7.8775
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1013.6203
Zero-point vibrational energy (Hartree): 0.101021
Internal energy at 0 K (Hartree): -466.197723
Internal energy at 298.15 K (Hartree): -466.189617
Enthalpy at 298.15 K (Hartree): -466.188672
Free energy at 298.15 K (Hartree): -466.230892
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1363.048694422
Atomization energy at 298.15 K (kcal/mol): -1370.403727411
Atomization enthalpy at 298.15 K (kcal/mol): -1378.107027895
Atomization free energy at 298.15 K (kcal/mol): -1266.494512101