Molecule SMILES: c1cc(nc(c1O)F)O
Rotational constants A, B, C (GHz): 3.16814, 1.39636, 0.96919
Dipole moment mu (Debye): 0.3673
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1089.4792
Zero-point vibrational energy (Hartree): 0.089852
Internal energy at 0 K (Hartree): -497.921324
Internal energy at 298.15 K (Hartree): -497.914211
Enthalpy at 298.15 K (Hartree): -497.913267
Free energy at 298.15 K (Hartree): -497.952753
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1414.7962241071
Atomization energy at 298.15 K (kcal/mol): -1421.887075807
Atomization enthalpy at 298.15 K (kcal/mol): -1428.9980077951
Atomization free energy at 298.15 K (kcal/mol): -1324.643261095