Molecule SMILES: C1CCOCOC(=O)C1
Rotational constants A, B, C (GHz): 2.24475, 1.62097, 1.13065
Dipole moment mu (Debye): 4.0728
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1113.4402
Zero-point vibrational energy (Hartree): 0.161122
Internal energy at 0 K (Hartree): -460.192911
Internal energy at 298.15 K (Hartree): -460.184782
Enthalpy at 298.15 K (Hartree): -460.183838
Free energy at 298.15 K (Hartree): -460.225878
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1829.6982723081
Atomization energy at 298.15 K (kcal/mol): -1841.4835188371
Atomization enthalpy at 298.15 K (kcal/mol): -1852.152426855
Atomization free energy at 298.15 K (kcal/mol): -1700.6184159901