Molecule SMILES: CC12CC1C1(C)COC21
Rotational constants A, B, C (GHz): 2.5914, 1.55471, 1.35745
Dipole moment mu (Debye): 1.8521
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1084.816
Zero-point vibrational energy (Hartree): 0.181984
Internal energy at 0 K (Hartree): -387.040372
Internal energy at 298.15 K (Hartree): -387.031927
Enthalpy at 298.15 K (Hartree): -387.030982
Free energy at 298.15 K (Hartree): -387.072709
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -2006.9877625691
Atomization energy at 298.15 K (kcal/mol): -2020.3530767601
Atomization enthalpy at 298.15 K (kcal/mol): -2032.207349279
Atomization free energy at 298.15 K (kcal/mol): -1864.653661153