Molecule SMILES: c1c(c(cnc1O)F)F
Rotational constants A, B, C (GHz): 3.1607, 1.34332, 0.94268
Dipole moment mu (Debye): 0.9985
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1085.3243
Zero-point vibrational energy (Hartree): 0.077366
Internal energy at 0 K (Hartree): -521.932607
Internal energy at 298.15 K (Hartree): -521.925793
Enthalpy at 298.15 K (Hartree): -521.924849
Free energy at 298.15 K (Hartree): -521.96397
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1325.316578252
Atomization energy at 298.15 K (kcal/mol): -1331.706502399
Atomization enthalpy at 298.15 K (kcal/mol): -1338.224438382
Atomization free energy at 298.15 K (kcal/mol): -1241.8949042831