Molecule SMILES: CCC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.12828, 1.34246, 0.97867
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1269.1953
Zero-point vibrational energy (Hartree): 0.156386
Internal energy at 0 K (Hartree): -460.156633
Internal energy at 298.15 K (Hartree): -460.146802
Enthalpy at 298.15 K (Hartree): -460.145858
Free energy at 298.15 K (Hartree): -460.192291
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1806.9335008061
Atomization energy at 298.15 K (kcal/mol): -1817.6507270171
Atomization enthalpy at 298.15 K (kcal/mol): -1828.319635035
Atomization free energy at 298.15 K (kcal/mol): -1679.542271207