Molecule SMILES: Cc1c(ccc(n1)O)O
Rotational constants A, B, C (GHz): 3.03937, 1.39613, 0.96244
Dipole moment mu (Debye): 1.7256
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1162.2224
Zero-point vibrational energy (Hartree): 0.124794
Internal energy at 0 K (Hartree): -437.964416
Internal energy at 298.15 K (Hartree): -437.956251
Enthalpy at 298.15 K (Hartree): -437.955307
Free energy at 298.15 K (Hartree): -437.996906
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1674.7299046861
Atomization energy at 298.15 K (kcal/mol): -1683.826902659
Atomization enthalpy at 298.15 K (kcal/mol): -1692.716822662
Atomization free energy at 298.15 K (kcal/mol): -1565.355085986