Molecule SMILES: c1c[nH]c(c(c1=O)O)O
Rotational constants A, B, C (GHz): 2.38952, 1.89531, 1.05696
Dipole moment mu (Debye): 4.8433
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1032.7873
Zero-point vibrational energy (Hartree): 0.102571
Internal energy at 0 K (Hartree): -473.890771
Internal energy at 298.15 K (Hartree): -473.883284
Enthalpy at 298.15 K (Hartree): -473.882339
Free energy at 298.15 K (Hartree): -473.922416
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1492.1837715321
Atomization energy at 298.15 K (kcal/mol): -1499.92848761
Atomization enthalpy at 298.15 K (kcal/mol): -1507.631788094
Atomization free energy at 298.15 K (kcal/mol): -1395.393645827