Molecule SMILES: Cc1cc(cnc1O)O
Rotational constants A, B, C (GHz): 3.08954, 1.35993, 0.94979
Dipole moment mu (Debye): 2.1824
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1175.4603
Zero-point vibrational energy (Hartree): 0.125016
Internal energy at 0 K (Hartree): -437.962171
Internal energy at 298.15 K (Hartree): -437.954022
Enthalpy at 298.15 K (Hartree): -437.953078
Free energy at 298.15 K (Hartree): -437.994657
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1673.3211469811
Atomization energy at 298.15 K (kcal/mol): -1682.428185098
Atomization enthalpy at 298.15 K (kcal/mol): -1691.3181051011
Atomization free energy at 298.15 K (kcal/mol): -1563.9438182451