Molecule SMILES: FC1=CC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.10218, 1.78776, 0.96613
Dipole moment mu (Debye): 3.7745
Isotropic polarizability alpha (Bohr^3): 58.42
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1048.2843
Zero-point vibrational energy (Hartree): 0.064539
Internal energy at 0 K (Hartree): -537.965962
Internal energy at 298.15 K (Hartree): -537.959124
Enthalpy at 298.15 K (Hartree): -537.95818
Free energy at 298.15 K (Hartree): -537.997771
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1197.642969603
Atomization energy at 298.15 K (kcal/mol): -1203.128653281
Atomization enthalpy at 298.15 K (kcal/mol): -1209.053593259
Atomization free energy at 298.15 K (kcal/mol): -1120.878538615