Molecule SMILES: CC(=O)CCC(O)CO
Rotational constants A, B, C (GHz): 4.551, 0.59675, 0.56419
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1973.7507
Zero-point vibrational energy (Hartree): 0.179053
Internal energy at 0 K (Hartree): -461.38203
Internal energy at 298.15 K (Hartree): -461.371033
Enthalpy at 298.15 K (Hartree): -461.370089
Free energy at 298.15 K (Hartree): -461.419733
Heat capacity at 298.15 K (cal/mol K): 38.569
Atomization energy at 0 K (kcal/mol): -1948.0295269651
Atomization energy at 298.15 K (kcal/mol): -1959.79218317
Atomization enthalpy at 298.15 K (kcal/mol): -1971.647083198
Atomization free energy at 298.15 K (kcal/mol): -1808.550591499