Molecule SMILES: c1c(=O)cc(oc1F)F
Rotational constants A, B, C (GHz): 1.9786, 1.81029, 0.94535
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1065.3996
Zero-point vibrational energy (Hartree): 0.064589
Internal energy at 0 K (Hartree): -541.79255
Internal energy at 298.15 K (Hartree): -541.785831
Enthalpy at 298.15 K (Hartree): -541.784887
Free energy at 298.15 K (Hartree): -541.824096
Heat capacity at 298.15 K (cal/mol K): 24.978
Atomization energy at 0 K (kcal/mol): -1249.7004887341
Atomization energy at 298.15 K (kcal/mol): -1255.2614734921
Atomization enthalpy at 298.15 K (kcal/mol): -1261.1864134701
Atomization free energy at 298.15 K (kcal/mol): -1173.1312130451