Molecule SMILES: Cc1c(c([nH]c1O)O)O
Rotational constants A, B, C (GHz): 2.30226, 1.56855, 0.94073
Dipole moment mu (Debye): 1.6502
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.1573
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1178.6741
Zero-point vibrational energy (Hartree): 0.121754
Internal energy at 0 K (Hartree): -475.042912
Internal energy at 298.15 K (Hartree): -475.032753
Enthalpy at 298.15 K (Hartree): -475.031809
Free energy at 298.15 K (Hartree): -475.077623
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1587.3109983871
Atomization energy at 298.15 K (kcal/mol): -1595.156115905
Atomization enthalpy at 298.15 K (kcal/mol): -1604.046035908
Atomization free energy at 298.15 K (kcal/mol): -1479.0738535041