Molecule SMILES: CCOC1(C)CC1CC
Rotational constants A, B, C (GHz): 2.23412, 0.99463, 0.78716
Dipole moment mu (Debye): 0.9341
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1630.9911
Zero-point vibrational energy (Hartree): 0.226078
Internal energy at 0 K (Hartree): -389.484815
Internal energy at 298.15 K (Hartree): -389.473583
Enthalpy at 298.15 K (Hartree): -389.472638
Free energy at 298.15 K (Hartree): -389.521548
Heat capacity at 298.15 K (cal/mol K): 41.029
Atomization energy at 0 K (kcal/mol): -2285.1945052281
Atomization energy at 298.15 K (kcal/mol): -2300.3651628121
Atomization enthalpy at 298.15 K (kcal/mol): -2314.591419351
Atomization free energy at 298.15 K (kcal/mol): -2118.877009832