Molecule SMILES: CC(C)([NH3+])C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 3.21998, 1.25322, 1.12134
Dipole moment mu (Debye): 6.1519
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1143.4225
Zero-point vibrational energy (Hartree): 0.148388
Internal energy at 0 K (Hartree): -431.43725
Internal energy at 298.15 K (Hartree): -431.428455
Enthalpy at 298.15 K (Hartree): -431.427511
Free energy at 298.15 K (Hartree): -431.470657
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1649.3446556
Atomization energy at 298.15 K (kcal/mol): -1659.8221733731
Atomization enthalpy at 298.15 K (kcal/mol): -1669.898085386
Atomization free energy at 298.15 K (kcal/mol): -1526.4539205491