Molecule SMILES: c1cc([nH]c1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.48585, 1.20976, 1.06395
Dipole moment mu (Debye): 2.4656
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1072.4427
Zero-point vibrational energy (Hartree): 0.087544
Internal energy at 0 K (Hartree): -547.153444
Internal energy at 298.15 K (Hartree): -547.146072
Enthalpy at 298.15 K (Hartree): -547.145127
Free energy at 298.15 K (Hartree): -547.186527
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1366.9913334691
Atomization energy at 298.15 K (kcal/mol): -1373.9196603381
Atomization enthalpy at 298.15 K (kcal/mol): -1381.029964817
Atomization free energy at 298.15 K (kcal/mol): -1278.050717845