Molecule SMILES: N=C1NC2=C(N1)N=NN2
Rotational constants A, B, C (GHz): 5.40758, 1.33995, 1.07492
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1011.6376
Zero-point vibrational energy (Hartree): 0.092599
Internal energy at 0 K (Hartree): -445.09501
Internal energy at 298.15 K (Hartree): -445.088014
Enthalpy at 298.15 K (Hartree): -445.08707
Free energy at 298.15 K (Hartree): -445.126287
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1286.667043924
Atomization energy at 298.15 K (kcal/mol): -1293.830059159
Atomization enthalpy at 298.15 K (kcal/mol): -1300.940991147
Atomization free energy at 298.15 K (kcal/mol): -1195.559012214