Molecule SMILES: [NH3+]CC1=N[N-]C(=N1)C#C
Rotational constants A, B, C (GHz): 6.59004, 0.88777, 0.79543
Dipole moment mu (Debye): 4.1157
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1380.791
Zero-point vibrational energy (Hartree): 0.114495
Internal energy at 0 K (Hartree): -412.976362
Internal energy at 298.15 K (Hartree): -412.968123
Enthalpy at 298.15 K (Hartree): -412.967178
Free energy at 298.15 K (Hartree): -413.009446
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1509.42269878
Atomization energy at 298.15 K (kcal/mol): -1517.584080834
Atomization enthalpy at 298.15 K (kcal/mol): -1525.880377323
Atomization free energy at 298.15 K (kcal/mol): -1406.6938278991