Molecule SMILES: OC1=CC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.05415, 1.88906, 0.98407
Dipole moment mu (Debye): 2.0459
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1062.4826
Zero-point vibrational energy (Hartree): 0.077696
Internal energy at 0 K (Hartree): -513.956257
Internal energy at 298.15 K (Hartree): -513.949269
Enthalpy at 298.15 K (Hartree): -513.948324
Free energy at 298.15 K (Hartree): -513.987923
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1288.1128246601
Atomization energy at 298.15 K (kcal/mol): -1294.392934732
Atomization enthalpy at 298.15 K (kcal/mol): -1300.910243206
Atomization free energy at 298.15 K (kcal/mol): -1204.485955248