Molecule SMILES: NC1=NC(OC=N)=NN1
Rotational constants A, B, C (GHz): 7.07935, 0.87477, 0.78211
Dipole moment mu (Debye): 5.9581
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1369.368
Zero-point vibrational energy (Hartree): 0.102778
Internal energy at 0 K (Hartree): -466.205915
Internal energy at 298.15 K (Hartree): -466.197719
Enthalpy at 298.15 K (Hartree): -466.196775
Free energy at 298.15 K (Hartree): -466.23929
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1368.18924815
Atomization energy at 298.15 K (kcal/mol): -1375.487805329
Atomization enthalpy at 298.15 K (kcal/mol): -1383.191733322
Atomization free energy at 298.15 K (kcal/mol): -1271.764332683