Molecule SMILES: NC1=CC(=N)C(N)=NN1
Rotational constants A, B, C (GHz): 3.19267, 1.39362, 0.97371
Dipole moment mu (Debye): 4.2216
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1152.7284
Zero-point vibrational energy (Hartree): 0.127529
Internal energy at 0 K (Hartree): -430.259727
Internal energy at 298.15 K (Hartree): -430.25154
Enthalpy at 298.15 K (Hartree): -430.250596
Free energy at 298.15 K (Hartree): -430.291972
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1538.289995307
Atomization energy at 298.15 K (kcal/mol): -1547.371933064
Atomization enthalpy at 298.15 K (kcal/mol): -1556.261853067
Atomization free energy at 298.15 K (kcal/mol): -1428.04105657