Molecule SMILES: c1cc(nc(c1O)O)F
Rotational constants A, B, C (GHz): 3.22409, 1.37103, 0.96196
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1087.4341
Zero-point vibrational energy (Hartree): 0.089805
Internal energy at 0 K (Hartree): -497.92339
Internal energy at 298.15 K (Hartree): -497.916269
Enthalpy at 298.15 K (Hartree): -497.915324
Free energy at 298.15 K (Hartree): -497.954824
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1416.0926577011
Atomization energy at 298.15 K (kcal/mol): -1423.1784893291
Atomization enthalpy at 298.15 K (kcal/mol): -1430.2887938081
Atomization free energy at 298.15 K (kcal/mol): -1325.942832234