Molecule SMILES: FC1=C(F)C(=N)N=NO1
Rotational constants A, B, C (GHz): 1.96129, 1.0268, 0.7409
Dipole moment mu (Debye): 3.0895
Isotropic polarizability alpha (Bohr^3): 53.56
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1376.9775
Zero-point vibrational energy (Hartree): 0.04588
Internal energy at 0 K (Hartree): -554.02353
Internal energy at 298.15 K (Hartree): -554.012958
Enthalpy at 298.15 K (Hartree): -554.012014
Free energy at 298.15 K (Hartree): -554.064374
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1085.1632363711
Atomization energy at 298.15 K (kcal/mol): -1087.4166211901
Atomization enthalpy at 298.15 K (kcal/mol): -1092.7485651631
Atomization free energy at 298.15 K (kcal/mol): -1020.4457231651