Molecule SMILES: [NH3+]CC1=NC(=N)N=N[N-]1
Rotational constants A, B, C (GHz): 3.00172, 1.37516, 0.95705
Dipole moment mu (Debye): 6.0427
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1163.5618
Zero-point vibrational energy (Hartree): 0.114519
Internal energy at 0 K (Hartree): -446.275011
Internal energy at 298.15 K (Hartree): -446.267017
Enthalpy at 298.15 K (Hartree): -446.266073
Free energy at 298.15 K (Hartree): -446.308209
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1399.276671519
Atomization energy at 298.15 K (kcal/mol): -1407.5905382601
Atomization enthalpy at 298.15 K (kcal/mol): -1415.8874622581
Atomization free energy at 298.15 K (kcal/mol): -1296.003122826