Molecule SMILES: FC1=NOC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.13779, 1.47298, 1.00242
Dipole moment mu (Debye): 0.5517
Isotropic polarizability alpha (Bohr^3): 54.49
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1005.1538
Zero-point vibrational energy (Hartree): 0.052432
Internal energy at 0 K (Hartree): -553.959825
Internal energy at 298.15 K (Hartree): -553.953099
Enthalpy at 298.15 K (Hartree): -553.952155
Free energy at 298.15 K (Hartree): -553.991609
Heat capacity at 298.15 K (cal/mol K): 24.397
Atomization energy at 0 K (kcal/mol): -1045.1877755261
Atomization energy at 298.15 K (kcal/mol): -1049.854559959
Atomization enthalpy at 298.15 K (kcal/mol): -1055.186503932
Atomization free energy at 298.15 K (kcal/mol): -974.78503078