Molecule SMILES: c1c(nn[nH]1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.60993, 1.21008, 1.07659
Dipole moment mu (Debye): 4.9843
Isotropic polarizability alpha (Bohr^3): 49
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1028.3185
Zero-point vibrational energy (Hartree): 0.064053
Internal energy at 0 K (Hartree): -579.227455
Internal energy at 298.15 K (Hartree): -579.220472
Enthalpy at 298.15 K (Hartree): -579.219528
Free energy at 298.15 K (Hartree): -579.260276
Heat capacity at 298.15 K (cal/mol K): 24.784
Atomization energy at 0 K (kcal/mol): -1116.22555938
Atomization energy at 298.15 K (kcal/mol): -1121.619626744
Atomization enthalpy at 298.15 K (kcal/mol): -1127.544566722
Atomization free energy at 298.15 K (kcal/mol): -1039.875284332