Molecule SMILES: CC1CC2OC(C)C12
Rotational constants A, B, C (GHz): 2.80896, 2.13896, 1.51502
Dipole moment mu (Debye): 1.7142
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 924.2499
Zero-point vibrational energy (Hartree): 0.177177
Internal energy at 0 K (Hartree): -348.974976
Internal energy at 298.15 K (Hartree): -348.967026
Enthalpy at 298.15 K (Hartree): -348.966082
Free energy at 298.15 K (Hartree): -349.007249
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1869.7992349531
Atomization energy at 298.15 K (kcal/mol): -1882.585985846
Atomization enthalpy at 298.15 K (kcal/mol): -1893.848517378
Atomization free energy at 298.15 K (kcal/mol): -1736.552091366