Molecule SMILES: CC(C=O)C(O)CCO
Rotational constants A, B, C (GHz): 3.26872, 0.68743, 0.67654
Dipole moment mu (Debye): 3.1385
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1742.5145
Zero-point vibrational energy (Hartree): 0.17867
Internal energy at 0 K (Hartree): -461.362466
Internal energy at 298.15 K (Hartree): -461.351129
Enthalpy at 298.15 K (Hartree): -461.350185
Free energy at 298.15 K (Hartree): -461.400374
Heat capacity at 298.15 K (cal/mol K): 39.12
Atomization energy at 0 K (kcal/mol): -1935.7529408891
Atomization energy at 298.15 K (kcal/mol): -1947.3022440341
Atomization enthalpy at 298.15 K (kcal/mol): -1959.1571440621
Atomization free energy at 298.15 K (kcal/mol): -1796.402644768