Molecule SMILES: FC1=C(F)C(=O)ON=N1
Rotational constants A, B, C (GHz): 2.41901, 1.8915, 1.06149
Dipole moment mu (Debye): 2.0874
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.3033
LUMO energy (Hartree): -0.1232
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 944.1092
Zero-point vibrational energy (Hartree): 0.039131
Internal energy at 0 K (Hartree): -573.824685
Internal energy at 298.15 K (Hartree): -573.817896
Enthalpy at 298.15 K (Hartree): -573.816952
Free energy at 298.15 K (Hartree): -573.856392
Heat capacity at 298.15 K (cal/mol K): 24.118
Atomization energy at 0 K (kcal/mol): -972.6571477611
Atomization energy at 298.15 K (kcal/mol): -976.3958463831
Atomization enthalpy at 298.15 K (kcal/mol): -981.1347943511
Atomization free energy at 298.15 K (kcal/mol): -908.9436489551