Molecule SMILES: c1cc(nc(c1F)O)O
Rotational constants A, B, C (GHz): 3.14671, 1.39304, 0.96558
Dipole moment mu (Debye): 1.4485
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1088.4578
Zero-point vibrational energy (Hartree): 0.090037
Internal energy at 0 K (Hartree): -497.922292
Internal energy at 298.15 K (Hartree): -497.915251
Enthalpy at 298.15 K (Hartree): -497.914307
Free energy at 298.15 K (Hartree): -497.953698
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1415.4036528191
Atomization energy at 298.15 K (kcal/mol): -1422.5396851671
Atomization enthalpy at 298.15 K (kcal/mol): -1429.6506171551
Atomization free energy at 298.15 K (kcal/mol): -1325.2362571