Molecule SMILES: c1c(c(c[nH]1)C=O)CO
Rotational constants A, B, C (GHz): 2.61013, 1.25049, 0.84992
Dipole moment mu (Debye): 3.7419
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1276.4987
Zero-point vibrational energy (Hartree): 0.12479
Internal energy at 0 K (Hartree): -437.927743
Internal energy at 298.15 K (Hartree): -437.919133
Enthalpy at 298.15 K (Hartree): -437.918189
Free energy at 298.15 K (Hartree): -437.961739
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1651.7172671291
Atomization energy at 298.15 K (kcal/mol): -1660.535023597
Atomization enthalpy at 298.15 K (kcal/mol): -1669.4249436
Atomization free energy at 298.15 K (kcal/mol): -1543.287476983