Molecule SMILES: FC1=COC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.1536, 1.43917, 0.9882
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1035.4754
Zero-point vibrational energy (Hartree): 0.064845
Internal energy at 0 K (Hartree): -537.945836
Internal energy at 298.15 K (Hartree): -537.938948
Enthalpy at 298.15 K (Hartree): -537.938004
Free energy at 298.15 K (Hartree): -537.977801
Heat capacity at 298.15 K (cal/mol K): 25.243
Atomization energy at 0 K (kcal/mol): -1185.013723469
Atomization energy at 298.15 K (kcal/mol): -1190.468031697
Atomization enthalpy at 298.15 K (kcal/mol): -1196.392971675
Atomization free energy at 298.15 K (kcal/mol): -1108.347183885