Molecule SMILES: CCOCC(O)C(C)C
Rotational constants A, B, C (GHz): 2.617, 0.7665, 0.6968
Dipole moment mu (Debye): 1.8541
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1813.9274
Zero-point vibrational energy (Hartree): 0.225592
Internal energy at 0 K (Hartree): -426.626767
Internal energy at 298.15 K (Hartree): -426.614861
Enthalpy at 298.15 K (Hartree): -426.613917
Free energy at 298.15 K (Hartree): -426.664805
Heat capacity at 298.15 K (cal/mol K): 42.361
Atomization energy at 0 K (kcal/mol): -2237.594810033
Atomization energy at 298.15 K (kcal/mol): -2252.341899042
Atomization enthalpy at 298.15 K (kcal/mol): -2266.56878309
Atomization free energy at 298.15 K (kcal/mol): -2071.8401902101