Molecule SMILES: CCOC(C)CCOC
Rotational constants A, B, C (GHz): 2.27233, 0.7296, 0.57631
Dipole moment mu (Debye): 1.5497
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 2028.4888
Zero-point vibrational energy (Hartree): 0.225384
Internal energy at 0 K (Hartree): -426.618085
Internal energy at 298.15 K (Hartree): -426.606073
Enthalpy at 298.15 K (Hartree): -426.605129
Free energy at 298.15 K (Hartree): -426.656945
Heat capacity at 298.15 K (cal/mol K): 41.405
Atomization energy at 0 K (kcal/mol): -2232.1467768951
Atomization energy at 298.15 K (kcal/mol): -2246.8273499501
Atomization enthalpy at 298.15 K (kcal/mol): -2261.054233998
Atomization free energy at 298.15 K (kcal/mol): -2066.90796947