Molecule SMILES: CCCOC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.37399, 0.72689, 0.62326
Dipole moment mu (Debye): 2.8675
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1856.8271
Zero-point vibrational energy (Hartree): 0.201404
Internal energy at 0 K (Hartree): -425.449883
Internal energy at 298.15 K (Hartree): -425.438275
Enthalpy at 298.15 K (Hartree): -425.437331
Free energy at 298.15 K (Hartree): -425.48829
Heat capacity at 298.15 K (cal/mol K): 40.216
Atomization energy at 0 K (kcal/mol): -2126.9411279911
Atomization energy at 298.15 K (kcal/mol): -2140.098109194
Atomization enthalpy at 298.15 K (kcal/mol): -2153.139001232
Atomization free energy at 298.15 K (kcal/mol): -1974.789020761