Molecule SMILES: CNC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 1.9349, 0.96739, 0.66565
Dipole moment mu (Debye): 2.4297
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1591.6503
Zero-point vibrational energy (Hartree): 0.095112
Internal energy at 0 K (Hartree): -466.264222
Internal energy at 298.15 K (Hartree): -466.252249
Enthalpy at 298.15 K (Hartree): -466.251305
Free energy at 298.15 K (Hartree): -466.307108
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -1404.777415413
Atomization energy at 298.15 K (kcal/mol): -1409.705871099
Atomization enthalpy at 298.15 K (kcal/mol): -1417.409799092
Atomization free energy at 298.15 K (kcal/mol): -1314.320738045