Molecule SMILES: c1c(c(c(cn1)F)O)F
Rotational constants A, B, C (GHz): 2.37697, 1.78695, 1.02008
Dipole moment mu (Debye): 1.7792
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1012.5787
Zero-point vibrational energy (Hartree): 0.07725
Internal energy at 0 K (Hartree): -521.919621
Internal energy at 298.15 K (Hartree): -521.912722
Enthalpy at 298.15 K (Hartree): -521.911778
Free energy at 298.15 K (Hartree): -521.950994
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1317.1677463781
Atomization energy at 298.15 K (kcal/mol): -1323.5043322601
Atomization enthalpy at 298.15 K (kcal/mol): -1330.022268243
Atomization free energy at 298.15 K (kcal/mol): -1233.7523474991