Molecule SMILES: CC1(O)C2OCCOC12
Rotational constants A, B, C (GHz): 2.96449, 1.36444, 1.26217
Dipole moment mu (Debye): 1.5867
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1082.6632
Zero-point vibrational energy (Hartree): 0.158409
Internal energy at 0 K (Hartree): -460.126752
Internal energy at 298.15 K (Hartree): -460.118053
Enthalpy at 298.15 K (Hartree): -460.117109
Free energy at 298.15 K (Hartree): -460.159952
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1788.1829043771
Atomization energy at 298.15 K (kcal/mol): -1799.610470776
Atomization enthalpy at 298.15 K (kcal/mol): -1810.279378794
Atomization free energy at 298.15 K (kcal/mol): -1659.249257656