Molecule SMILES: c1(c(=O)onc(n1)F)F
Rotational constants A, B, C (GHz): 3.15768, 1.47383, 1.00483
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 49.1
HOMO energy (Hartree): -0.303
LUMO energy (Hartree): -0.1231
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 986.3921
Zero-point vibrational energy (Hartree): 0.040292
Internal energy at 0 K (Hartree): -573.855725
Internal energy at 298.15 K (Hartree): -573.849178
Enthalpy at 298.15 K (Hartree): -573.848234
Free energy at 298.15 K (Hartree): -573.887283
Heat capacity at 298.15 K (cal/mol K): 23.431
Atomization energy at 0 K (kcal/mol): -992.1350271211
Atomization energy at 298.15 K (kcal/mol): -996.0255829211
Atomization enthalpy at 298.15 K (kcal/mol): -1000.7645308891
Atomization free energy at 298.15 K (kcal/mol): -928.328029474