Molecule SMILES: CCOC1CC1(C)OC
Rotational constants A, B, C (GHz): 3.67771, 0.81022, 0.78127
Dipole moment mu (Debye): 0.6421
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1625.7876
Zero-point vibrational energy (Hartree): 0.202023
Internal energy at 0 K (Hartree): -425.397513
Internal energy at 298.15 K (Hartree): -425.386546
Enthalpy at 298.15 K (Hartree): -425.385602
Free energy at 298.15 K (Hartree): -425.433828
Heat capacity at 298.15 K (cal/mol K): 39.46
Atomization energy at 0 K (kcal/mol): -2094.0784816611
Atomization energy at 298.15 K (kcal/mol): -2107.6376961331
Atomization enthalpy at 298.15 K (kcal/mol): -2120.678588171
Atomization free energy at 298.15 K (kcal/mol): -1940.613625603