Molecule SMILES: CNC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.14477, 1.37184, 0.971
Dipole moment mu (Debye): 6.5294
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1157.6928
Zero-point vibrational energy (Hartree): 0.113934
Internal energy at 0 K (Hartree): -446.282816
Internal energy at 298.15 K (Hartree): -446.27444
Enthalpy at 298.15 K (Hartree): -446.273496
Free energy at 298.15 K (Hartree): -446.316369
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1404.174379264
Atomization energy at 298.15 K (kcal/mol): -1412.248537567
Atomization enthalpy at 298.15 K (kcal/mol): -1420.545461565
Atomization free energy at 298.15 K (kcal/mol): -1301.123596266