Molecule SMILES: NC1=C(OC=N)N=NO1
Rotational constants A, B, C (GHz): 3.20876, 1.47508, 1.05147
Dipole moment mu (Debye): 5.2914
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1046.6259
Zero-point vibrational energy (Hartree): 0.089357
Internal energy at 0 K (Hartree): -486.034352
Internal energy at 298.15 K (Hartree): -486.026823
Enthalpy at 298.15 K (Hartree): -486.025879
Free energy at 298.15 K (Hartree): -486.066615
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1272.802860078
Atomization energy at 298.15 K (kcal/mol): -1279.631413016
Atomization enthalpy at 298.15 K (kcal/mol): -1286.742345004
Atomization free energy at 298.15 K (kcal/mol): -1182.4177187361