Molecule SMILES: CN=C1OC(F)=NC=N1
Rotational constants A, B, C (GHz): 2.91952, 1.46779, 0.98272
Dipole moment mu (Debye): 1.472
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1098.5873
Zero-point vibrational energy (Hartree): 0.088283
Internal energy at 0 K (Hartree): -494.057554
Internal energy at 298.15 K (Hartree): -494.049705
Enthalpy at 298.15 K (Hartree): -494.04876
Free energy at 298.15 K (Hartree): -494.091839
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1339.406665338
Atomization energy at 298.15 K (kcal/mol): -1346.035042905
Atomization enthalpy at 298.15 K (kcal/mol): -1353.145347384
Atomization free energy at 298.15 K (kcal/mol): -1250.685677864