Molecule SMILES: c1c(cnc(c1O)O)F
Rotational constants A, B, C (GHz): 3.23355, 1.34275, 0.94877
Dipole moment mu (Debye): 1.562
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1098.3551
Zero-point vibrational energy (Hartree): 0.089745
Internal energy at 0 K (Hartree): -497.91478
Internal energy at 298.15 K (Hartree): -497.907657
Enthalpy at 298.15 K (Hartree): -497.906713
Free energy at 298.15 K (Hartree): -497.946211
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1410.6898052111
Atomization energy at 298.15 K (kcal/mol): -1417.774381821
Atomization enthalpy at 298.15 K (kcal/mol): -1424.8853138091
Atomization free energy at 298.15 K (kcal/mol): -1320.538097217