Molecule SMILES: c1c(c(on1)C=O)CO
Rotational constants A, B, C (GHz): 2.69845, 1.27032, 0.88019
Dipole moment mu (Debye): 5.7561
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1221.0441
Zero-point vibrational energy (Hartree): 0.099922
Internal energy at 0 K (Hartree): -473.810434
Internal energy at 298.15 K (Hartree): -473.802179
Enthalpy at 298.15 K (Hartree): -473.801235
Free energy at 298.15 K (Hartree): -473.844442
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1441.771580999
Atomization energy at 298.15 K (kcal/mol): -1449.034370165
Atomization enthalpy at 298.15 K (kcal/mol): -1456.738298158
Atomization free energy at 298.15 K (kcal/mol): -1346.464259061