Molecule SMILES: COC(C)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.67313, 1.04601, 0.93849
Dipole moment mu (Debye): 0.2331
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1443.4697
Zero-point vibrational energy (Hartree): 0.224128
Internal energy at 0 K (Hartree): -426.615739
Internal energy at 298.15 K (Hartree): -426.603632
Enthalpy at 298.15 K (Hartree): -426.602688
Free energy at 298.15 K (Hartree): -426.653083
Heat capacity at 298.15 K (cal/mol K): 43.409
Atomization energy at 0 K (kcal/mol): -2230.6746407811
Atomization energy at 298.15 K (kcal/mol): -2245.295600481
Atomization enthalpy at 298.15 K (kcal/mol): -2259.522484529
Atomization free energy at 298.15 K (kcal/mol): -2064.484529712