Molecule SMILES: CCC(CO)C(C)O
Rotational constants A, B, C (GHz): 1.95126, 1.59727, 1.11169
Dipole moment mu (Debye): 1.6625
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1208.7955
Zero-point vibrational energy (Hartree): 0.197829
Internal energy at 0 K (Hartree): -387.339092
Internal energy at 298.15 K (Hartree): -387.328508
Enthalpy at 298.15 K (Hartree): -387.327564
Free energy at 298.15 K (Hartree): -387.37449
Heat capacity at 298.15 K (cal/mol K): 37.963
Atomization energy at 0 K (kcal/mol): -1961.2668293201
Atomization energy at 298.15 K (kcal/mol): -1974.1771994861
Atomization enthalpy at 298.15 K (kcal/mol): -1986.625723028
Atomization free energy at 298.15 K (kcal/mol): -1816.353665914