Molecule SMILES: CCOCCC(C)C=O
Rotational constants A, B, C (GHz): 4.24313, 0.53292, 0.4938
Dipole moment mu (Debye): 3.1674
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 2261.8315
Zero-point vibrational energy (Hartree): 0.201875
Internal energy at 0 K (Hartree): -425.434987
Internal energy at 298.15 K (Hartree): -425.423361
Enthalpy at 298.15 K (Hartree): -425.422417
Free energy at 298.15 K (Hartree): -425.474034
Heat capacity at 298.15 K (cal/mol K): 39.34
Atomization energy at 0 K (kcal/mol): -2117.593753927
Atomization energy at 298.15 K (kcal/mol): -2130.739439968
Atomization enthalpy at 298.15 K (kcal/mol): -2143.780332006
Atomization free energy at 298.15 K (kcal/mol): -1965.843252457