Molecule SMILES: OC1=CC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.22669, 1.36887, 0.96113
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1090.1884
Zero-point vibrational energy (Hartree): 0.089333
Internal energy at 0 K (Hartree): -497.878177
Internal energy at 298.15 K (Hartree): -497.871142
Enthalpy at 298.15 K (Hartree): -497.870198
Free energy at 298.15 K (Hartree): -497.909664
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1387.7210932841
Atomization energy at 298.15 K (kcal/mol): -1394.8608906861
Atomization enthalpy at 298.15 K (kcal/mol): -1401.9718226741
Atomization free energy at 298.15 K (kcal/mol): -1297.6045257941