Molecule SMILES: FC1=NC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.31961, 1.43059, 0.99975
Dipole moment mu (Debye): 1.3103
Isotropic polarizability alpha (Bohr^3): 53.89
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1003.8888
Zero-point vibrational energy (Hartree): 0.052999
Internal energy at 0 K (Hartree): -553.963596
Internal energy at 298.15 K (Hartree): -553.956954
Enthalpy at 298.15 K (Hartree): -553.95601
Free energy at 298.15 K (Hartree): -553.995241
Heat capacity at 298.15 K (cal/mol K): 24.089
Atomization energy at 0 K (kcal/mol): -1047.5541119651
Atomization energy at 298.15 K (kcal/mol): -1052.273607154
Atomization enthalpy at 298.15 K (kcal/mol): -1057.605551127
Atomization free energy at 298.15 K (kcal/mol): -977.064143468