Molecule SMILES: FC1=CC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.03279, 1.87116, 0.97432
Dipole moment mu (Debye): 1.889
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1044.2247
Zero-point vibrational energy (Hartree): 0.065521
Internal energy at 0 K (Hartree): -537.960143
Internal energy at 298.15 K (Hartree): -537.953468
Enthalpy at 298.15 K (Hartree): -537.952524
Free energy at 298.15 K (Hartree): -537.991713
Heat capacity at 298.15 K (cal/mol K): 24.682
Atomization energy at 0 K (kcal/mol): -1193.991494732
Atomization energy at 298.15 K (kcal/mol): -1199.5794623771
Atomization enthalpy at 298.15 K (kcal/mol): -1205.5044023551
Atomization free energy at 298.15 K (kcal/mol): -1117.077089093