Molecule SMILES: c1(=O)c(noc(n1)F)F
Rotational constants A, B, C (GHz): 3.33537, 1.43638, 1.00401
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 48.51
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): -0.0975
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 984.8523
Zero-point vibrational energy (Hartree): 0.040506
Internal energy at 0 K (Hartree): -573.854923
Internal energy at 298.15 K (Hartree): -573.848379
Enthalpy at 298.15 K (Hartree): -573.847435
Free energy at 298.15 K (Hartree): -573.886555
Heat capacity at 298.15 K (cal/mol K): 23.274
Atomization energy at 0 K (kcal/mol): -991.631764903
Atomization energy at 298.15 K (kcal/mol): -995.52420323
Atomization enthalpy at 298.15 K (kcal/mol): -1000.263151198
Atomization free energy at 298.15 K (kcal/mol): -927.8712029221