Molecule SMILES: CC(=O)C(O)CC1CO1
Rotational constants A, B, C (GHz): 3.35868, 0.86882, 0.75336
Dipole moment mu (Debye): 2.9163
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1513.3515
Zero-point vibrational energy (Hartree): 0.156156
Internal energy at 0 K (Hartree): -460.158728
Internal energy at 298.15 K (Hartree): -460.14887
Enthalpy at 298.15 K (Hartree): -460.147926
Free energy at 298.15 K (Hartree): -460.194596
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1808.2481321611
Atomization energy at 298.15 K (kcal/mol): -1818.948415629
Atomization enthalpy at 298.15 K (kcal/mol): -1829.617323647
Atomization free energy at 298.15 K (kcal/mol): -1680.988679452