Molecule SMILES: [NH3+]C1(CC1)C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 3.74382, 1.30659, 1.05442
Dipole moment mu (Debye): 6.6868
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1106.9668
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -430.214562
Internal energy at 298.15 K (Hartree): -430.206719
Enthalpy at 298.15 K (Hartree): -430.205775
Free energy at 298.15 K (Hartree): -430.247657
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1509.948551322
Atomization energy at 298.15 K (kcal/mol): -1519.2463521751
Atomization enthalpy at 298.15 K (kcal/mol): -1528.1362721781
Atomization free energy at 298.15 K (kcal/mol): -1400.2329952351