Molecule SMILES: CC1OC(C)C11CO1
Rotational constants A, B, C (GHz): 2.34562, 2.29608, 1.46657
Dipole moment mu (Debye): 1.6379
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 930.6637
Zero-point vibrational energy (Hartree): 0.151821
Internal energy at 0 K (Hartree): -384.907993
Internal energy at 298.15 K (Hartree): -384.89975
Enthalpy at 298.15 K (Hartree): -384.898805
Free energy at 298.15 K (Hartree): -384.940545
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1691.433566757
Atomization energy at 298.15 K (kcal/mol): -1702.258724516
Atomization enthalpy at 298.15 K (kcal/mol): -1712.334636529
Atomization free energy at 298.15 K (kcal/mol): -1571.476436281