Molecule SMILES: FC1=COC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.0943, 1.43959, 0.9825
Dipole moment mu (Debye): 2.8718
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1035.6311
Zero-point vibrational energy (Hartree): 0.064693
Internal energy at 0 K (Hartree): -537.944133
Internal energy at 298.15 K (Hartree): -537.93735
Enthalpy at 298.15 K (Hartree): -537.936406
Free energy at 298.15 K (Hartree): -537.975769
Heat capacity at 298.15 K (cal/mol K): 25.265
Atomization energy at 0 K (kcal/mol): -1183.945075642
Atomization energy at 298.15 K (kcal/mol): -1189.4652723151
Atomization enthalpy at 298.15 K (kcal/mol): -1195.390212293
Atomization free energy at 298.15 K (kcal/mol): -1107.072085597