Molecule SMILES: Cc1cc(c(nc1)O)O
Rotational constants A, B, C (GHz): 3.18097, 1.35461, 0.95566
Dipole moment mu (Debye): 0.2217
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1181.5503
Zero-point vibrational energy (Hartree): 0.12527
Internal energy at 0 K (Hartree): -437.965595
Internal energy at 298.15 K (Hartree): -437.957488
Enthalpy at 298.15 K (Hartree): -437.956544
Free energy at 298.15 K (Hartree): -437.998182
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1675.4697377971
Atomization energy at 298.15 K (kcal/mol): -1684.6031312921
Atomization enthalpy at 298.15 K (kcal/mol): -1693.493051295
Atomization free energy at 298.15 K (kcal/mol): -1566.15578747