Molecule SMILES: FC1=CC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.05908, 1.83654, 0.97073
Dipole moment mu (Debye): 0.786
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1046.0339
Zero-point vibrational energy (Hartree): 0.065076
Internal energy at 0 K (Hartree): -537.971732
Internal energy at 298.15 K (Hartree): -537.965017
Enthalpy at 298.15 K (Hartree): -537.964073
Free energy at 298.15 K (Hartree): -538.00331
Heat capacity at 298.15 K (cal/mol K): 24.923
Atomization energy at 0 K (kcal/mol): -1201.263696533
Atomization energy at 298.15 K (kcal/mol): -1206.826563818
Atomization enthalpy at 298.15 K (kcal/mol): -1212.751503796
Atomization free energy at 298.15 K (kcal/mol): -1124.3543109661