Molecule SMILES: C(C1CO1)C1OCCO1
Rotational constants A, B, C (GHz): 4.92013, 0.81802, 0.76585
Dipole moment mu (Debye): 2.9614
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1501.1312
Zero-point vibrational energy (Hartree): 0.159263
Internal energy at 0 K (Hartree): -460.136396
Internal energy at 298.15 K (Hartree): -460.127714
Enthalpy at 298.15 K (Hartree): -460.12677
Free energy at 298.15 K (Hartree): -460.171553
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1794.2346011731
Atomization energy at 298.15 K (kcal/mol): -1805.672835225
Atomization enthalpy at 298.15 K (kcal/mol): -1816.341743243
Atomization free energy at 298.15 K (kcal/mol): -1666.5289895651