Molecule SMILES: Cc1c(cc(cn1)O)O
Rotational constants A, B, C (GHz): 3.1317, 1.35072, 0.94931
Dipole moment mu (Debye): 2.3516
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1179.0662
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -437.952472
Internal energy at 298.15 K (Hartree): -437.944285
Enthalpy at 298.15 K (Hartree): -437.943341
Free energy at 298.15 K (Hartree): -437.984848
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1667.23493719
Atomization energy at 298.15 K (kcal/mol): -1676.318129965
Atomization enthalpy at 298.15 K (kcal/mol): -1685.208049968
Atomization free energy at 298.15 K (kcal/mol): -1557.788582464