Molecule SMILES: c1c[nH]cc1C(F)(F)F
Rotational constants A, B, C (GHz): 3.49797, 1.17707, 1.04033
Dipole moment mu (Debye): 4.3244
Isotropic polarizability alpha (Bohr^3): 56.48
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1087.631
Zero-point vibrational energy (Hartree): 0.087572
Internal energy at 0 K (Hartree): -547.155236
Internal energy at 298.15 K (Hartree): -547.147838
Enthalpy at 298.15 K (Hartree): -547.146894
Free energy at 298.15 K (Hartree): -547.188855
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1368.115829597
Atomization energy at 298.15 K (kcal/mol): -1375.027841232
Atomization enthalpy at 298.15 K (kcal/mol): -1382.13877322
Atomization free energy at 298.15 K (kcal/mol): -1279.511558797