Molecule SMILES: CCCOCC(=O)CC
Rotational constants A, B, C (GHz): 6.94533, 0.50785, 0.48209
Dipole moment mu (Debye): 3.266
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 2368.8125
Zero-point vibrational energy (Hartree): 0.201598
Internal energy at 0 K (Hartree): -425.443492
Internal energy at 298.15 K (Hartree): -425.431796
Enthalpy at 298.15 K (Hartree): -425.430852
Free energy at 298.15 K (Hartree): -425.482739
Heat capacity at 298.15 K (cal/mol K): 39.475
Atomization energy at 0 K (kcal/mol): -2122.9307179721
Atomization energy at 298.15 K (kcal/mol): -2136.0324783831
Atomization enthalpy at 298.15 K (kcal/mol): -2149.073370421
Atomization free energy at 298.15 K (kcal/mol): -1971.305718302