Molecule SMILES: C1C2OC3CCOCC123
Rotational constants A, B, C (GHz): 2.99118, 1.68604, 1.23728
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1023.3521
Zero-point vibrational energy (Hartree): 0.161404
Internal energy at 0 K (Hartree): -422.98602
Internal energy at 298.15 K (Hartree): -422.978913
Enthalpy at 298.15 K (Hartree): -422.977969
Free energy at 298.15 K (Hartree): -423.017332
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1836.5481605521
Atomization energy at 298.15 K (kcal/mol): -1848.9753487881
Atomization enthalpy at 298.15 K (kcal/mol): -1859.644256806
Atomization free energy at 298.15 K (kcal/mol): -1706.6858005111