Molecule SMILES: CCC(=O)CC(O)CO
Rotational constants A, B, C (GHz): 3.78623, 0.71927, 0.66744
Dipole moment mu (Debye): 3.6451
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1741.9246
Zero-point vibrational energy (Hartree): 0.179411
Internal energy at 0 K (Hartree): -461.379827
Internal energy at 298.15 K (Hartree): -461.368938
Enthalpy at 298.15 K (Hartree): -461.367994
Free energy at 298.15 K (Hartree): -461.417192
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1946.6471246381
Atomization energy at 298.15 K (kcal/mol): -1958.477551815
Atomization enthalpy at 298.15 K (kcal/mol): -1970.332451843
Atomization free energy at 298.15 K (kcal/mol): -1806.9560911301