Molecule SMILES: CC(CCO)OCCO
Rotational constants A, B, C (GHz): 2.26609, 0.75589, 0.63532
Dipole moment mu (Debye): 1.2519
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1837.6936
Zero-point vibrational energy (Hartree): 0.20312
Internal energy at 0 K (Hartree): -462.548271
Internal energy at 298.15 K (Hartree): -462.536849
Enthalpy at 298.15 K (Hartree): -462.535905
Free energy at 298.15 K (Hartree): -462.586447
Heat capacity at 298.15 K (cal/mol K): 40.136
Atomization energy at 0 K (kcal/mol): -2052.0046307201
Atomization energy at 298.15 K (kcal/mol): -2065.2777010881
Atomization enthalpy at 298.15 K (kcal/mol): -2078.3185931261
Atomization free energy at 298.15 K (kcal/mol): -1899.4515452391