Molecule SMILES: OC1=C(F)C=COC1=N
Rotational constants A, B, C (GHz): 2.40581, 1.85257, 1.04663
Dipole moment mu (Debye): 2.9867
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1019.9168
Zero-point vibrational energy (Hartree): 0.089331
Internal energy at 0 K (Hartree): -497.879187
Internal energy at 298.15 K (Hartree): -497.872071
Enthalpy at 298.15 K (Hartree): -497.871127
Free energy at 298.15 K (Hartree): -497.910726
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1388.3548773741
Atomization energy at 298.15 K (kcal/mol): -1395.443846547
Atomization enthalpy at 298.15 K (kcal/mol): -1402.554778535
Atomization free energy at 298.15 K (kcal/mol): -1298.270940352