Molecule SMILES: c1c(cnc(c1F)F)F
Rotational constants A, B, C (GHz): 3.15117, 1.31546, 0.92805
Dipole moment mu (Debye): 1.9207
Isotropic polarizability alpha (Bohr^3): 56.44
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1067.8615
Zero-point vibrational energy (Hartree): 0.064585
Internal energy at 0 K (Hartree): -545.948105
Internal energy at 298.15 K (Hartree): -545.94154
Enthalpy at 298.15 K (Hartree): -545.940596
Free energy at 298.15 K (Hartree): -545.979394
Heat capacity at 298.15 K (cal/mol K): 24.701
Atomization energy at 0 K (kcal/mol): -1238.4818828321
Atomization energy at 298.15 K (kcal/mol): -1244.1395039761
Atomization enthalpy at 298.15 K (kcal/mol): -1250.0644439541
Atomization free energy at 298.15 K (kcal/mol): -1161.786477834