Molecule SMILES: Cc1c(c(c([nH]1)O)O)O
Rotational constants A, B, C (GHz): 2.32062, 1.56621, 0.94358
Dipole moment mu (Debye): 1.4942
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1182.2613
Zero-point vibrational energy (Hartree): 0.122415
Internal energy at 0 K (Hartree): -475.043658
Internal energy at 298.15 K (Hartree): -475.033876
Enthalpy at 298.15 K (Hartree): -475.032931
Free energy at 298.15 K (Hartree): -475.077664
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1587.7791201011
Atomization energy at 298.15 K (kcal/mol): -1595.860808512
Atomization enthalpy at 298.15 K (kcal/mol): -1604.750101006
Atomization free energy at 298.15 K (kcal/mol): -1479.0995813731