Molecule SMILES: OC1C2C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.44708, 2.01054, 1.55969
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 924.2086
Zero-point vibrational energy (Hartree): 0.161537
Internal energy at 0 K (Hartree): -423.032884
Internal energy at 298.15 K (Hartree): -423.025583
Enthalpy at 298.15 K (Hartree): -423.024639
Free energy at 298.15 K (Hartree): -423.063927
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1865.9557423281
Atomization energy at 298.15 K (kcal/mol): -1878.261193818
Atomization enthalpy at 298.15 K (kcal/mol): -1888.930101836
Atomization free energy at 298.15 K (kcal/mol): -1735.924582366