Molecule SMILES: c1cc(oc1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.52756, 1.2334, 1.08706
Dipole moment mu (Debye): 2.7119
Isotropic polarizability alpha (Bohr^3): 53.32
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1043.6893
Zero-point vibrational energy (Hartree): 0.074937
Internal energy at 0 K (Hartree): -567.017378
Internal energy at 298.15 K (Hartree): -567.010258
Enthalpy at 298.15 K (Hartree): -567.009314
Free energy at 298.15 K (Hartree): -567.050094
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1293.8796323701
Atomization energy at 298.15 K (kcal/mol): -1300.0775387631
Atomization enthalpy at 298.15 K (kcal/mol): -1306.595474746
Atomization free energy at 298.15 K (kcal/mol): -1211.446285076