Molecule SMILES: CC1OC(C)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.19382, 1.4838, 1.22463
Dipole moment mu (Debye): 1.0522
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1199.4133
Zero-point vibrational energy (Hartree): 0.203443
Internal energy at 0 K (Hartree): -425.454237
Internal energy at 298.15 K (Hartree): -425.444129
Enthalpy at 298.15 K (Hartree): -425.443185
Free energy at 298.15 K (Hartree): -425.488854
Heat capacity at 298.15 K (cal/mol K): 38.502
Atomization energy at 0 K (kcal/mol): -2129.673302177
Atomization energy at 298.15 K (kcal/mol): -2143.77154688
Atomization enthalpy at 298.15 K (kcal/mol): -2156.812438918
Atomization free energy at 298.15 K (kcal/mol): -1975.142935837