Molecule SMILES: NC=NC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.02212, 0.86402, 0.77661
Dipole moment mu (Debye): 6.7425
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1369.7138
Zero-point vibrational energy (Hartree): 0.089554
Internal energy at 0 K (Hartree): -486.062055
Internal energy at 298.15 K (Hartree): -486.054134
Enthalpy at 298.15 K (Hartree): -486.05319
Free energy at 298.15 K (Hartree): -486.094963
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1290.186741905
Atomization energy at 298.15 K (kcal/mol): -1296.769311315
Atomization enthalpy at 298.15 K (kcal/mol): -1303.880243303
Atomization free energy at 298.15 K (kcal/mol): -1200.206343868