Molecule SMILES: CC1OC(C)C11CC1
Rotational constants A, B, C (GHz): 2.29835, 2.28239, 1.48225
Dipole moment mu (Debye): 1.5737
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 960.3525
Zero-point vibrational energy (Hartree): 0.175816
Internal energy at 0 K (Hartree): -348.983616
Internal energy at 298.15 K (Hartree): -348.975142
Enthalpy at 298.15 K (Hartree): -348.974198
Free energy at 298.15 K (Hartree): -349.016314
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1875.220912713
Atomization energy at 298.15 K (kcal/mol): -1887.67884889
Atomization enthalpy at 298.15 K (kcal/mol): -1898.941380422
Atomization free energy at 298.15 K (kcal/mol): -1742.240460451