Molecule SMILES: c1c(nc(nc1F)O)F
Rotational constants A, B, C (GHz): 2.03785, 1.81164, 0.95905
Dipole moment mu (Debye): 1.506
Isotropic polarizability alpha (Bohr^3): 55.5
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1050.2709
Zero-point vibrational energy (Hartree): 0.066279
Internal energy at 0 K (Hartree): -538.011467
Internal energy at 298.15 K (Hartree): -538.004987
Enthalpy at 298.15 K (Hartree): -538.004043
Free energy at 298.15 K (Hartree): -538.042677
Heat capacity at 298.15 K (cal/mol K): 24.477
Atomization energy at 0 K (kcal/mol): -1226.1977666481
Atomization energy at 298.15 K (kcal/mol): -1231.9080985481
Atomization enthalpy at 298.15 K (kcal/mol): -1237.833038526
Atomization free energy at 298.15 K (kcal/mol): -1149.0574577691