Molecule SMILES: c1c(c(c[nH]c1=O)F)F
Rotational constants A, B, C (GHz): 3.12256, 1.34809, 0.94159
Dipole moment mu (Debye): 2.9973
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1084.3265
Zero-point vibrational energy (Hartree): 0.077315
Internal energy at 0 K (Hartree): -521.930065
Internal energy at 298.15 K (Hartree): -521.923142
Enthalpy at 298.15 K (Hartree): -521.922197
Free energy at 298.15 K (Hartree): -521.961628
Heat capacity at 298.15 K (cal/mol K): 26.251
Atomization energy at 0 K (kcal/mol): -1323.7214503741
Atomization energy at 298.15 K (kcal/mol): -1330.04297604
Atomization enthalpy at 298.15 K (kcal/mol): -1336.560284514
Atomization free energy at 298.15 K (kcal/mol): -1240.425278205