Molecule SMILES: CC12COC(C)(C1)OC2
Rotational constants A, B, C (GHz): 3.09313, 1.49001, 1.36843
Dipole moment mu (Debye): 2.3022
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1061.3628
Zero-point vibrational energy (Hartree): 0.183022
Internal energy at 0 K (Hartree): -424.252618
Internal energy at 298.15 K (Hartree): -424.244364
Enthalpy at 298.15 K (Hartree): -424.24342
Free energy at 298.15 K (Hartree): -424.284664
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -2003.4981850201
Atomization energy at 298.15 K (kcal/mol): -2016.9827259211
Atomization enthalpy at 298.15 K (kcal/mol): -2028.837625949
Atomization free energy at 298.15 K (kcal/mol): -1860.7254548131