Molecule SMILES: OC12C3CC1OCCC23
Rotational constants A, B, C (GHz): 2.53319, 1.67412, 1.57526
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 969.7066
Zero-point vibrational energy (Hartree): 0.161538
Internal energy at 0 K (Hartree): -422.992263
Internal energy at 298.15 K (Hartree): -422.984889
Enthalpy at 298.15 K (Hartree): -422.983944
Free energy at 298.15 K (Hartree): -423.023622
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1840.465699239
Atomization energy at 298.15 K (kcal/mol): -1852.7253425721
Atomization enthalpy at 298.15 K (kcal/mol): -1863.393623081
Atomization free energy at 298.15 K (kcal/mol): -1710.632832121