Molecule SMILES: [NH3+]CC1=C([N-]N=N1)C#C
Rotational constants A, B, C (GHz): 2.35784, 1.46688, 0.9233
Dipole moment mu (Debye): 5.799
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1202.2774
Zero-point vibrational energy (Hartree): 0.114041
Internal energy at 0 K (Hartree): -412.950864
Internal energy at 298.15 K (Hartree): -412.942611
Enthalpy at 298.15 K (Hartree): -412.941666
Free energy at 298.15 K (Hartree): -412.984081
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1493.422474298
Atomization energy at 298.15 K (kcal/mol): -1501.575071226
Atomization enthalpy at 298.15 K (kcal/mol): -1509.871367715
Atomization free energy at 298.15 K (kcal/mol): -1390.7770621141