Molecule SMILES: CCC(O)C1OCC1O
Rotational constants A, B, C (GHz): 2.76324, 1.09566, 0.87984
Dipole moment mu (Debye): 2.1407
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1384.4072
Zero-point vibrational energy (Hartree): 0.181092
Internal energy at 0 K (Hartree): -461.340824
Internal energy at 298.15 K (Hartree): -461.330932
Enthalpy at 298.15 K (Hartree): -461.329988
Free energy at 298.15 K (Hartree): -461.375923
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1922.1723911111
Atomization energy at 298.15 K (kcal/mol): -1934.628444761
Atomization enthalpy at 298.15 K (kcal/mol): -1946.483344789
Atomization free energy at 298.15 K (kcal/mol): -1781.059422209