Molecule SMILES: c1(=O)c(nonc1F)F
Rotational constants A, B, C (GHz): 2.57085, 1.76272, 1.04572
Dipole moment mu (Debye): 0.3958
Isotropic polarizability alpha (Bohr^3): 50.72
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): -0.121
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 952.5496
Zero-point vibrational energy (Hartree): 0.039426
Internal energy at 0 K (Hartree): -573.791732
Internal energy at 298.15 K (Hartree): -573.7851
Enthalpy at 298.15 K (Hartree): -573.784156
Free energy at 298.15 K (Hartree): -573.823274
Heat capacity at 298.15 K (cal/mol K): 23.883
Atomization energy at 0 K (kcal/mol): -951.978843684
Atomization energy at 298.15 K (kcal/mol): -955.8160612191
Atomization enthalpy at 298.15 K (kcal/mol): -960.5550091871
Atomization free energy at 298.15 K (kcal/mol): -888.161805893