Molecule SMILES: NC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.1241, 1.90826, 1.30764
Dipole moment mu (Debye): 6.2463
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 862.1809
Zero-point vibrational energy (Hartree): 0.097603
Internal energy at 0 K (Hartree): -390.935539
Internal energy at 298.15 K (Hartree): -390.928645
Enthalpy at 298.15 K (Hartree): -390.927701
Free energy at 298.15 K (Hartree): -390.966601
Heat capacity at 298.15 K (cal/mol K): 26.039
Atomization energy at 0 K (kcal/mol): -1239.049778477
Atomization energy at 298.15 K (kcal/mol): -1246.27679963
Atomization enthalpy at 298.15 K (kcal/mol): -1253.388359127
Atomization free energy at 298.15 K (kcal/mol): -1150.55657677