Molecule SMILES: CC(C)OCCC(=O)C
Rotational constants A, B, C (GHz): 4.29015, 0.59508, 0.54959
Dipole moment mu (Debye): 1.6398
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 2093.8385
Zero-point vibrational energy (Hartree): 0.201034
Internal energy at 0 K (Hartree): -425.452885
Internal energy at 298.15 K (Hartree): -425.441162
Enthalpy at 298.15 K (Hartree): -425.440217
Free energy at 298.15 K (Hartree): -425.491973
Heat capacity at 298.15 K (cal/mol K): 40.311
Atomization energy at 0 K (kcal/mol): -2128.8249100091
Atomization energy at 298.15 K (kcal/mol): -2141.9097276771
Atomization enthalpy at 298.15 K (kcal/mol): -2154.949992206
Atomization free energy at 298.15 K (kcal/mol): -1977.100136408