Molecule SMILES: OC1=NC(=N)N=C(O)N1
Rotational constants A, B, C (GHz): 2.06077, 1.97518, 1.00853
Dipole moment mu (Debye): 5.126
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1065.4131
Zero-point vibrational energy (Hartree): 0.091899
Internal energy at 0 K (Hartree): -486.128154
Internal energy at 298.15 K (Hartree): -486.120871
Enthalpy at 298.15 K (Hartree): -486.119927
Free energy at 298.15 K (Hartree): -486.160146
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1331.664459296
Atomization energy at 298.15 K (kcal/mol): -1338.6473794481
Atomization enthalpy at 298.15 K (kcal/mol): -1345.7583114361
Atomization free energy at 298.15 K (kcal/mol): -1241.109263015