Molecule SMILES: c1c(cnc(c1F)O)O
Rotational constants A, B, C (GHz): 3.11916, 1.36669, 0.95031
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1106.0443
Zero-point vibrational energy (Hartree): 0.089385
Internal energy at 0 K (Hartree): -497.907516
Internal energy at 298.15 K (Hartree): -497.900228
Enthalpy at 298.15 K (Hartree): -497.899284
Free energy at 298.15 K (Hartree): -497.939134
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1406.1315798351
Atomization energy at 298.15 K (kcal/mol): -1413.1126174601
Atomization enthalpy at 298.15 K (kcal/mol): -1420.2235494481
Atomization free energy at 298.15 K (kcal/mol): -1316.097216024