Molecule SMILES: c1cnc(c(c1O)O)F
Rotational constants A, B, C (GHz): 2.42125, 1.83806, 1.04487
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1018.7054
Zero-point vibrational energy (Hartree): 0.089836
Internal energy at 0 K (Hartree): -497.914162
Internal energy at 298.15 K (Hartree): -497.906943
Enthalpy at 298.15 K (Hartree): -497.905998
Free energy at 298.15 K (Hartree): -497.945658
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1410.302004649
Atomization energy at 298.15 K (kcal/mol): -1417.326340395
Atomization enthalpy at 298.15 K (kcal/mol): -1424.436644874
Atomization free energy at 298.15 K (kcal/mol): -1320.1910847401