Molecule SMILES: FC1=CNC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.10367, 1.34915, 0.94038
Dipole moment mu (Debye): 1.3336
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1107.0262
Zero-point vibrational energy (Hartree): 0.089488
Internal energy at 0 K (Hartree): -502.024588
Internal energy at 298.15 K (Hartree): -502.017443
Enthalpy at 298.15 K (Hartree): -502.016499
Free energy at 298.15 K (Hartree): -502.056313
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1370.764545086
Atomization energy at 298.15 K (kcal/mol): -1377.8353164981
Atomization enthalpy at 298.15 K (kcal/mol): -1384.946248486
Atomization free energy at 298.15 K (kcal/mol): -1280.832465242