Molecule SMILES: c1(=O)nc(oc(n1)F)F
Rotational constants A, B, C (GHz): 2.03071, 1.99575, 1.00654
Dipole moment mu (Debye): 3.9455
Isotropic polarizability alpha (Bohr^3): 47.25
HOMO energy (Hartree): -0.2989
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 984.7456
Zero-point vibrational energy (Hartree): 0.041399
Internal energy at 0 K (Hartree): -573.916333
Internal energy at 298.15 K (Hartree): -573.909889
Enthalpy at 298.15 K (Hartree): -573.908945
Free energy at 298.15 K (Hartree): -573.948076
Heat capacity at 298.15 K (cal/mol K): 22.647
Atomization energy at 0 K (kcal/mol): -1030.167092593
Atomization energy at 298.15 K (kcal/mol): -1034.12228182
Atomization enthalpy at 298.15 K (kcal/mol): -1038.861229788
Atomization free energy at 298.15 K (kcal/mol): -966.476184111