Molecule SMILES: c1(=O)c(nonn1)F
Rotational constants A, B, C (GHz): 3.39755, 2.48443, 1.43506
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 46.19
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.1306
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 720.7683
Zero-point vibrational energy (Hartree): 0.033974
Internal energy at 0 K (Hartree): -490.580575
Internal energy at 298.15 K (Hartree): -490.574503
Enthalpy at 298.15 K (Hartree): -490.573559
Free energy at 298.15 K (Hartree): -490.611321
Heat capacity at 298.15 K (cal/mol K): 21.297
Atomization energy at 0 K (kcal/mol): -807.95548804
Atomization energy at 298.15 K (kcal/mol): -811.254930362
Atomization enthalpy at 298.15 K (kcal/mol): -815.401509834
Atomization free energy at 298.15 K (kcal/mol): -752.626764492