Molecule SMILES: CCN1N=CC(=N)N=N1
Rotational constants A, B, C (GHz): 4.64361, 1.09209, 0.95252
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1233.3804
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -430.197067
Internal energy at 298.15 K (Hartree): -430.188834
Enthalpy at 298.15 K (Hartree): -430.18789
Free energy at 298.15 K (Hartree): -430.231165
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1498.970281367
Atomization energy at 298.15 K (kcal/mol): -1508.02335371
Atomization enthalpy at 298.15 K (kcal/mol): -1516.913273713
Atomization free energy at 298.15 K (kcal/mol): -1389.884116807