Molecule SMILES: CC1OC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.33139, 1.9393, 1.51481
Dipole moment mu (Debye): 1.5935
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1014.3336
Zero-point vibrational energy (Hartree): 0.197911
Internal energy at 0 K (Hartree): -350.208161
Internal energy at 298.15 K (Hartree): -350.198623
Enthalpy at 298.15 K (Hartree): -350.197678
Free energy at 298.15 K (Hartree): -350.24167
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2015.7823012041
Atomization energy at 298.15 K (kcal/mol): -2029.349673293
Atomization enthalpy at 298.15 K (kcal/mol): -2041.797569326
Atomization free energy at 298.15 K (kcal/mol): -1869.939796969