Molecule SMILES: CNC=[NH+]C1=CC=N[N-]1
Rotational constants A, B, C (GHz): 7.17573, 0.7035, 0.64439
Dipole moment mu (Debye): 11.9772
Isotropic polarizability alpha (Bohr^3): 98.99
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1295
Electronic spatial extent r2 (Bohr^2): 1694.1712
Zero-point vibrational energy (Hartree): 0.137278
Internal energy at 0 K (Hartree): -414.158621
Internal energy at 298.15 K (Hartree): -414.149779
Enthalpy at 298.15 K (Hartree): -414.148835
Free energy at 298.15 K (Hartree): -414.193071
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1623.449241697
Atomization energy at 298.15 K (kcal/mol): -1633.0093413121
Atomization enthalpy at 298.15 K (kcal/mol): -1642.49225732
Atomization free energy at 298.15 K (kcal/mol): -1508.206586338