Molecule SMILES: CCC(OC)C(=O)CC
Rotational constants A, B, C (GHz): 2.13055, 1.05642, 0.80219
Dipole moment mu (Debye): 2.7426
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1565.9278
Zero-point vibrational energy (Hartree): 0.201848
Internal energy at 0 K (Hartree): -425.443674
Internal energy at 298.15 K (Hartree): -425.432103
Enthalpy at 298.15 K (Hartree): -425.431159
Free energy at 298.15 K (Hartree): -425.481367
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -2123.0449246101
Atomization energy at 298.15 K (kcal/mol): -2136.225123646
Atomization enthalpy at 298.15 K (kcal/mol): -2149.266015684
Atomization free energy at 298.15 K (kcal/mol): -1970.444775954