Molecule SMILES: [NH3+]C1(CC1)C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 3.72911, 1.24906, 1.02571
Dipole moment mu (Debye): 6.1118
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1148.8665
Zero-point vibrational energy (Hartree): 0.13832
Internal energy at 0 K (Hartree): -414.167158
Internal energy at 298.15 K (Hartree): -414.159271
Enthalpy at 298.15 K (Hartree): -414.158327
Free energy at 298.15 K (Hartree): -414.199972
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1628.80628603
Atomization energy at 298.15 K (kcal/mol): -1638.9656567401
Atomization enthalpy at 298.15 K (kcal/mol): -1648.448572748
Atomization free energy at 298.15 K (kcal/mol): -1512.5370259471