Molecule SMILES: c1c(nc(nc1F)F)O
Rotational constants A, B, C (GHz): 2.008, 1.84411, 0.96129
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 55.41
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1049.5799
Zero-point vibrational energy (Hartree): 0.066329
Internal energy at 0 K (Hartree): -538.013552
Internal energy at 298.15 K (Hartree): -538.007082
Enthalpy at 298.15 K (Hartree): -538.006138
Free energy at 298.15 K (Hartree): -538.044751
Heat capacity at 298.15 K (cal/mol K): 24.422
Atomization energy at 0 K (kcal/mol): -1227.506122913
Atomization energy at 298.15 K (kcal/mol): -1233.222729903
Atomization enthalpy at 298.15 K (kcal/mol): -1239.147669881
Atomization free energy at 298.15 K (kcal/mol): -1150.358911435