Molecule SMILES: c1c(cc(cc1F)F)F
Rotational constants A, B, C (GHz): 1.76241, 1.76231, 0.88118
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1126.2867
Zero-point vibrational energy (Hartree): 0.075931
Internal energy at 0 K (Hartree): -529.903101
Internal energy at 298.15 K (Hartree): -529.896388
Enthalpy at 298.15 K (Hartree): -529.895444
Free energy at 298.15 K (Hartree): -529.934465
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1358.8456391401
Atomization energy at 298.15 K (kcal/mol): -1365.2995692051
Atomization enthalpy at 298.15 K (kcal/mol): -1371.8175051881
Atomization free energy at 298.15 K (kcal/mol): -1275.8199233501