Molecule SMILES: C1C2CC3(COC3)OC12
Rotational constants A, B, C (GHz): 3.83616, 1.26527, 1.25971
Dipole moment mu (Debye): 2.5172
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1073.7252
Zero-point vibrational energy (Hartree): 0.160354
Internal energy at 0 K (Hartree): -422.990171
Internal energy at 298.15 K (Hartree): -422.982698
Enthalpy at 298.15 K (Hartree): -422.981754
Free energy at 298.15 K (Hartree): -423.022377
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1839.152950411
Atomization energy at 298.15 K (kcal/mol): -1851.3504703531
Atomization enthalpy at 298.15 K (kcal/mol): -1862.0193783711
Atomization free energy at 298.15 K (kcal/mol): -1709.8515834161