Molecule SMILES: c1nc(on1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.65904, 1.26077, 1.1224
Dipole moment mu (Debye): 1.0671
Isotropic polarizability alpha (Bohr^3): 45.36
HOMO energy (Hartree): -0.3242
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 987.92
Zero-point vibrational energy (Hartree): 0.051293
Internal energy at 0 K (Hartree): -599.095775
Internal energy at 298.15 K (Hartree): -599.088883
Enthalpy at 298.15 K (Hartree): -599.087939
Free energy at 298.15 K (Hartree): -599.12935
Heat capacity at 298.15 K (cal/mol K): 23.677
Atomization energy at 0 K (kcal/mol): -1045.866112755
Atomization energy at 298.15 K (kcal/mol): -1050.4287306941
Atomization enthalpy at 298.15 K (kcal/mol): -1055.760674667
Atomization free energy at 298.15 K (kcal/mol): -976.7265436261