Molecule SMILES: FC1=NON=NC1=N
Rotational constants A, B, C (GHz): 3.38276, 2.47808, 1.4303
Dipole moment mu (Debye): 1.2014
Isotropic polarizability alpha (Bohr^3): 51.51
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 736.5686
Zero-point vibrational energy (Hartree): 0.046706
Internal energy at 0 K (Hartree): -470.693355
Internal energy at 298.15 K (Hartree): -470.687257
Enthalpy at 298.15 K (Hartree): -470.686313
Free energy at 298.15 K (Hartree): -470.724071
Heat capacity at 298.15 K (cal/mol K): 21.858
Atomization energy at 0 K (kcal/mol): -866.455014565
Atomization energy at 298.15 K (kcal/mol): -870.626694397
Atomization enthalpy at 298.15 K (kcal/mol): -875.366269874
Atomization free energy at 298.15 K (kcal/mol): -804.369901614