Molecule SMILES: COC(CO)C1COC1
Rotational constants A, B, C (GHz): 2.82193, 1.03229, 0.86399
Dipole moment mu (Debye): 3.0651
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1397.0895
Zero-point vibrational energy (Hartree): 0.18074
Internal energy at 0 K (Hartree): -461.315266
Internal energy at 298.15 K (Hartree): -461.304984
Enthalpy at 298.15 K (Hartree): -461.30404
Free energy at 298.15 K (Hartree): -461.351528
Heat capacity at 298.15 K (cal/mol K): 35.747
Atomization energy at 0 K (kcal/mol): -1906.1345160891
Atomization energy at 298.15 K (kcal/mol): -1918.345841229
Atomization enthalpy at 298.15 K (kcal/mol): -1930.200741257
Atomization free energy at 298.15 K (kcal/mol): -1765.751340154