Molecule SMILES: CC12CC3OCC1C3O2
Rotational constants A, B, C (GHz): 3.07461, 1.68187, 1.57973
Dipole moment mu (Debye): 1.4025
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 940.0603
Zero-point vibrational energy (Hartree): 0.161344
Internal energy at 0 K (Hartree): -423.012868
Internal energy at 298.15 K (Hartree): -423.005933
Enthalpy at 298.15 K (Hartree): -423.004989
Free energy at 298.15 K (Hartree): -423.04377
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1853.3955221841
Atomization energy at 298.15 K (kcal/mol): -1865.9306419681
Atomization enthalpy at 298.15 K (kcal/mol): -1876.5995499861
Atomization free energy at 298.15 K (kcal/mol): -1723.275883453