Molecule SMILES: O=CC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.33356, 1.3578, 1.18705
Dipole moment mu (Debye): 2.3078
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1079.0931
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -423.021233
Internal energy at 298.15 K (Hartree): -423.013438
Enthalpy at 298.15 K (Hartree): -423.012494
Free energy at 298.15 K (Hartree): -423.053795
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1858.6446349691
Atomization energy at 298.15 K (kcal/mol): -1870.6400970131
Atomization enthalpy at 298.15 K (kcal/mol): -1881.309005031
Atomization free energy at 298.15 K (kcal/mol): -1729.566661178