Molecule SMILES: FC1=COC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.0519, 1.36456, 0.94295
Dipole moment mu (Debye): 2.4386
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1083.4205
Zero-point vibrational energy (Hartree): 0.076241
Internal energy at 0 K (Hartree): -521.885804
Internal energy at 298.15 K (Hartree): -521.878806
Enthalpy at 298.15 K (Hartree): -521.877861
Free energy at 298.15 K (Hartree): -521.917517
Heat capacity at 298.15 K (cal/mol K): 26.487
Atomization energy at 0 K (kcal/mol): -1295.9472745251
Atomization energy at 298.15 K (kcal/mol): -1302.2217370161
Atomization enthalpy at 298.15 K (kcal/mol): -1308.73904549
Atomization free energy at 298.15 K (kcal/mol): -1212.745228706