Molecule SMILES: [NH3+]CC1=C([N-]N=N1)C#N
Rotational constants A, B, C (GHz): 2.38257, 1.46703, 0.9254
Dipole moment mu (Debye): 7.1742
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1176.3601
Zero-point vibrational energy (Hartree): 0.103748
Internal energy at 0 K (Hartree): -429.055399
Internal energy at 298.15 K (Hartree): -429.047513
Enthalpy at 298.15 K (Hartree): -429.046569
Free energy at 298.15 K (Hartree): -429.088466
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1410.414956269
Atomization energy at 298.15 K (kcal/mol): -1417.908668747
Atomization enthalpy at 298.15 K (kcal/mol): -1425.6125967401
Atomization free energy at 298.15 K (kcal/mol): -1314.0527917021