Molecule SMILES: NC(N)=[NH+]C1=CC=N[N-]1
Rotational constants A, B, C (GHz): 4.99291, 1.0248, 0.85156
Dipole moment mu (Debye): 6.086
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1288.3158
Zero-point vibrational energy (Hartree): 0.127792
Internal energy at 0 K (Hartree): -430.278842
Internal energy at 298.15 K (Hartree): -430.270786
Enthalpy at 298.15 K (Hartree): -430.269841
Free energy at 298.15 K (Hartree): -430.311692
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1550.284829842
Atomization energy at 298.15 K (kcal/mol): -1559.448971278
Atomization enthalpy at 298.15 K (kcal/mol): -1568.338263772
Atomization free energy at 298.15 K (kcal/mol): -1440.41553405