Molecule SMILES: NC=[NH+]C1=COC(=N)[N-]1
Rotational constants A, B, C (GHz): 4.85655, 0.91918, 0.77292
Dipole moment mu (Debye): 12.3179
Isotropic polarizability alpha (Bohr^3): 96.76
HOMO energy (Hartree): -0.1326
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.0812
Electronic spatial extent r2 (Bohr^2): 1388.5941
Zero-point vibrational energy (Hartree): 0.112569
Internal energy at 0 K (Hartree): -450.101956
Internal energy at 298.15 K (Hartree): -450.093352
Enthalpy at 298.15 K (Hartree): -450.092408
Free energy at 298.15 K (Hartree): -450.135292
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1451.558211363
Atomization energy at 298.15 K (kcal/mol): -1459.489925123
Atomization enthalpy at 298.15 K (kcal/mol): -1467.786849121
Atomization free energy at 298.15 K (kcal/mol): -1348.731449078