Molecule SMILES: CC12COC11CC(C1)C2
Rotational constants A, B, C (GHz): 2.53161, 1.94673, 1.60118
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 956.0039
Zero-point vibrational energy (Hartree): 0.184613
Internal energy at 0 K (Hartree): -387.028504
Internal energy at 298.15 K (Hartree): -387.021325
Enthalpy at 298.15 K (Hartree): -387.020381
Free energy at 298.15 K (Hartree): -387.059343
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1999.540485757
Atomization energy at 298.15 K (kcal/mol): -2013.700226342
Atomization enthalpy at 298.15 K (kcal/mol): -2025.55512637
Atomization free energy at 298.15 K (kcal/mol): -1856.266375859