Molecule SMILES: OCC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.23137, 1.25703, 0.89316
Dipole moment mu (Debye): 1.0537
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1309.6984
Zero-point vibrational energy (Hartree): 0.15762
Internal energy at 0 K (Hartree): -460.098342
Internal energy at 298.15 K (Hartree): -460.088988
Enthalpy at 298.15 K (Hartree): -460.088044
Free energy at 298.15 K (Hartree): -460.133189
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1770.3553736871
Atomization energy at 298.15 K (kcal/mol): -1781.371921691
Atomization enthalpy at 298.15 K (kcal/mol): -1792.0408297091
Atomization free energy at 298.15 K (kcal/mol): -1642.4552342891