Molecule SMILES: NC1=C(N)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.37848, 1.91899, 1.06753
Dipole moment mu (Debye): 5.4682
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1047.7183
Zero-point vibrational energy (Hartree): 0.115068
Internal energy at 0 K (Hartree): -446.282165
Internal energy at 298.15 K (Hartree): -446.273994
Enthalpy at 298.15 K (Hartree): -446.27305
Free energy at 298.15 K (Hartree): -446.314534
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1403.765870905
Atomization energy at 298.15 K (kcal/mol): -1411.968668553
Atomization enthalpy at 298.15 K (kcal/mol): -1420.265592551
Atomization free energy at 298.15 K (kcal/mol): -1299.972117251