Molecule SMILES: [NH3+]CC1=C(N=N[N-]1)C#N
Rotational constants A, B, C (GHz): 2.38279, 1.46694, 0.92538
Dipole moment mu (Debye): 7.1748
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): 1176.3733
Zero-point vibrational energy (Hartree): 0.103748
Internal energy at 0 K (Hartree): -429.055399
Internal energy at 298.15 K (Hartree): -429.047514
Enthalpy at 298.15 K (Hartree): -429.04657
Free energy at 298.15 K (Hartree): -429.088464
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1410.414956269
Atomization energy at 298.15 K (kcal/mol): -1417.909296256
Atomization enthalpy at 298.15 K (kcal/mol): -1425.613224249
Atomization free energy at 298.15 K (kcal/mol): -1314.0515366841