Molecule SMILES: CCC(OCCO)C=O
Rotational constants A, B, C (GHz): 1.96442, 0.9657, 0.73106
Dipole moment mu (Debye): 2.186
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1614.4933
Zero-point vibrational energy (Hartree): 0.178819
Internal energy at 0 K (Hartree): -461.360322
Internal energy at 298.15 K (Hartree): -461.34933
Enthalpy at 298.15 K (Hartree): -461.348385
Free energy at 298.15 K (Hartree): -461.398245
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -1934.4075615931
Atomization energy at 298.15 K (kcal/mol): -1946.1733553431
Atomization enthalpy at 298.15 K (kcal/mol): -1958.0276278621
Atomization free energy at 298.15 K (kcal/mol): -1795.0666781071