Molecule SMILES: N=C1N=COC(=N1)C#N
Rotational constants A, B, C (GHz): 3.87767, 1.30085, 0.97408
Dipole moment mu (Debye): 4.34
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.1037
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1078.7745
Zero-point vibrational energy (Hartree): 0.067353
Internal energy at 0 K (Hartree): -447.747266
Internal energy at 298.15 K (Hartree): -447.740324
Enthalpy at 298.15 K (Hartree): -447.73938
Free energy at 298.15 K (Hartree): -447.779424
Heat capacity at 298.15 K (cal/mol K): 24.614
Atomization energy at 0 K (kcal/mol): -1229.672283981
Atomization energy at 298.15 K (kcal/mol): -1235.092706723
Atomization enthalpy at 298.15 K (kcal/mol): -1241.017646701
Atomization free energy at 298.15 K (kcal/mol): -1152.848239638