Molecule SMILES: FC1=C(F)C(=N)C=CO1
Rotational constants A, B, C (GHz): 2.37297, 1.85139, 1.03999
Dipole moment mu (Debye): 4.1198
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1008.6642
Zero-point vibrational energy (Hartree): 0.076999
Internal energy at 0 K (Hartree): -521.879336
Internal energy at 298.15 K (Hartree): -521.872379
Enthalpy at 298.15 K (Hartree): -521.871435
Free energy at 298.15 K (Hartree): -521.910943
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1291.888546313
Atomization energy at 298.15 K (kcal/mol): -1298.1887366731
Atomization enthalpy at 298.15 K (kcal/mol): -1304.7066726561
Atomization free energy at 298.15 K (kcal/mol): -1208.61998454