Molecule SMILES: [NH3+]CC1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 6.6413, 1.32664, 1.12062
Dipole moment mu (Debye): 6.0165
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1006.9385
Zero-point vibrational energy (Hartree): 0.108625
Internal energy at 0 K (Hartree): -412.00957
Internal energy at 298.15 K (Hartree): -412.002264
Enthalpy at 298.15 K (Hartree): -412.00132
Free energy at 298.15 K (Hartree): -412.041413
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1297.433215837
Atomization energy at 298.15 K (kcal/mol): -1305.2902560261
Atomization enthalpy at 298.15 K (kcal/mol): -1312.9948115281
Atomization free energy at 298.15 K (kcal/mol): -1202.79670102