Molecule SMILES: c1c(c(=O)c(no1)F)F
Rotational constants A, B, C (GHz): 2.49716, 1.75159, 1.02948
Dipole moment mu (Debye): 3.1703
Isotropic polarizability alpha (Bohr^3): 53.97
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 978.248
Zero-point vibrational energy (Hartree): 0.052041
Internal energy at 0 K (Hartree): -557.779711
Internal energy at 298.15 K (Hartree): -557.772982
Enthalpy at 298.15 K (Hartree): -557.772038
Free energy at 298.15 K (Hartree): -557.811269
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1093.0397293391
Atomization energy at 298.15 K (kcal/mol): -1097.705258754
Atomization enthalpy at 298.15 K (kcal/mol): -1103.037202727
Atomization free energy at 298.15 K (kcal/mol): -1022.855357725