Molecule SMILES: CCC(=O)C(O)CCO
Rotational constants A, B, C (GHz): 2.89482, 0.76567, 0.63882
Dipole moment mu (Debye): 2.0418
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1770.2792
Zero-point vibrational energy (Hartree): 0.179336
Internal energy at 0 K (Hartree): -461.3808
Internal energy at 298.15 K (Hartree): -461.369791
Enthalpy at 298.15 K (Hartree): -461.368847
Free energy at 298.15 K (Hartree): -461.418043
Heat capacity at 298.15 K (cal/mol K): 38.558
Atomization energy at 0 K (kcal/mol): -1947.2576908951
Atomization energy at 298.15 K (kcal/mol): -1959.012816992
Atomization enthalpy at 298.15 K (kcal/mol): -1970.86771702
Atomization free energy at 298.15 K (kcal/mol): -1807.4901012891