Molecule SMILES: c1c(c(c([nH]1)O)O)CO
Rotational constants A, B, C (GHz): 2.99844, 1.30198, 0.94394
Dipole moment mu (Debye): 2.1657
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1182.0403
Zero-point vibrational energy (Hartree): 0.124393
Internal energy at 0 K (Hartree): -475.041667
Internal energy at 298.15 K (Hartree): -475.032769
Enthalpy at 298.15 K (Hartree): -475.031825
Free energy at 298.15 K (Hartree): -475.074907
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1586.5297496821
Atomization energy at 298.15 K (kcal/mol): -1595.166156049
Atomization enthalpy at 298.15 K (kcal/mol): -1604.056076052
Atomization free energy at 298.15 K (kcal/mol): -1477.36953906