Molecule SMILES: OC1=NC(OC=N)=NN1
Rotational constants A, B, C (GHz): 7.19262, 0.87416, 0.78195
Dipole moment mu (Debye): 4.3549
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1342.6647
Zero-point vibrational energy (Hartree): 0.090641
Internal energy at 0 K (Hartree): -486.085078
Internal energy at 298.15 K (Hartree): -486.077284
Enthalpy at 298.15 K (Hartree): -486.07634
Free energy at 298.15 K (Hartree): -486.118201
Heat capacity at 298.15 K (cal/mol K): 27.665
Atomization energy at 0 K (kcal/mol): -1304.6338816121
Atomization energy at 298.15 K (kcal/mol): -1311.296144665
Atomization enthalpy at 298.15 K (kcal/mol): -1318.4070766531
Atomization free energy at 298.15 K (kcal/mol): -1214.78839801