Molecule SMILES: c1c(c(nc(n1)F)F)F
Rotational constants A, B, C (GHz): 3.20939, 1.38127, 0.96567
Dipole moment mu (Debye): 1.9358
Isotropic polarizability alpha (Bohr^3): 51.83
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1020.1685
Zero-point vibrational energy (Hartree): 0.053264
Internal energy at 0 K (Hartree): -562.008586
Internal energy at 298.15 K (Hartree): -562.002224
Enthalpy at 298.15 K (Hartree): -562.00128
Free energy at 298.15 K (Hartree): -562.039798
Heat capacity at 298.15 K (cal/mol K): 23.357
Atomization energy at 0 K (kcal/mol): -1127.8300833171
Atomization energy at 298.15 K (kcal/mol): -1132.725908535
Atomization enthalpy at 298.15 K (kcal/mol): -1138.057852508
Atomization free energy at 298.15 K (kcal/mol): -1057.463734093