Molecule SMILES: NC(=[NH2+])C1=C[N-]C(=N)O1
Rotational constants A, B, C (GHz): 4.13036, 1.13372, 0.89339
Dipole moment mu (Debye): 6.8771
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1413
Electronic spatial extent r2 (Bohr^2): 1226.5931
Zero-point vibrational energy (Hartree): 0.11482
Internal energy at 0 K (Hartree): -450.156709
Internal energy at 298.15 K (Hartree): -450.148689
Enthalpy at 298.15 K (Hartree): -450.147745
Free energy at 298.15 K (Hartree): -450.189237
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1485.91621164
Atomization energy at 298.15 K (kcal/mol): -1494.214390656
Atomization enthalpy at 298.15 K (kcal/mol): -1502.511314654
Atomization free energy at 298.15 K (kcal/mol): -1382.582422083