Molecule SMILES: CCCOC(C)COC
Rotational constants A, B, C (GHz): 4.6169, 0.54526, 0.50825
Dipole moment mu (Debye): 0.2177
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 2285.6585
Zero-point vibrational energy (Hartree): 0.225351
Internal energy at 0 K (Hartree): -426.617136
Internal energy at 298.15 K (Hartree): -426.605048
Enthalpy at 298.15 K (Hartree): -426.604104
Free energy at 298.15 K (Hartree): -426.65616
Heat capacity at 298.15 K (cal/mol K): 41.442
Atomization energy at 0 K (kcal/mol): -2231.5512708541
Atomization energy at 298.15 K (kcal/mol): -2246.1841532251
Atomization enthalpy at 298.15 K (kcal/mol): -2260.411037273
Atomization free energy at 298.15 K (kcal/mol): -2066.415374905