Molecule SMILES: Cc1c(c(=O)cco1)O
Rotational constants A, B, C (GHz): 2.409, 1.84913, 1.05299
Dipole moment mu (Debye): 3.3332
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1067.7797
Zero-point vibrational energy (Hartree): 0.113032
Internal energy at 0 K (Hartree): -457.825402
Internal energy at 298.15 K (Hartree): -457.817624
Enthalpy at 298.15 K (Hartree): -457.81668
Free energy at 298.15 K (Hartree): -457.857736
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1599.7683070551
Atomization energy at 298.15 K (kcal/mol): -1608.2195982671
Atomization enthalpy at 298.15 K (kcal/mol): -1616.5165222651
Atomization free energy at 298.15 K (kcal/mol): -1497.033161084