Molecule SMILES: CC(CCO)(CCO)O
Rotational constants A, B, C (GHz): 3.40455, 0.68175, 0.64811
Dipole moment mu (Debye): 1.3938
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1807.3354
Zero-point vibrational energy (Hartree): 0.202243
Internal energy at 0 K (Hartree): -462.550909
Internal energy at 298.15 K (Hartree): -462.539187
Enthalpy at 298.15 K (Hartree): -462.538243
Free energy at 298.15 K (Hartree): -462.588201
Heat capacity at 298.15 K (cal/mol K): 41.959
Atomization energy at 0 K (kcal/mol): -2053.6599994621
Atomization energy at 298.15 K (kcal/mol): -2066.7448171301
Atomization enthalpy at 298.15 K (kcal/mol): -2079.7857091681
Atomization free energy at 298.15 K (kcal/mol): -1900.5521960251