Molecule SMILES: FC1=C(F)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.36906, 1.83636, 1.03448
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1010.9339
Zero-point vibrational energy (Hartree): 0.076344
Internal energy at 0 K (Hartree): -521.887936
Internal energy at 298.15 K (Hartree): -521.880881
Enthalpy at 298.15 K (Hartree): -521.879937
Free energy at 298.15 K (Hartree): -521.919657
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1297.285123713
Atomization energy at 298.15 K (kcal/mol): -1303.5238181911
Atomization enthalpy at 298.15 K (kcal/mol): -1310.0417541741
Atomization free energy at 298.15 K (kcal/mol): -1214.0880979661