Molecule SMILES: O=CC1OCCC2CC12
Rotational constants A, B, C (GHz): 3.01279, 1.35285, 1.0471
Dipole moment mu (Debye): 3.0362
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1156.937
Zero-point vibrational energy (Hartree): 0.159846
Internal energy at 0 K (Hartree): -423.024507
Internal energy at 298.15 K (Hartree): -423.016287
Enthalpy at 298.15 K (Hartree): -423.015343
Free energy at 298.15 K (Hartree): -423.058604
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1860.6990994351
Atomization energy at 298.15 K (kcal/mol): -1872.427870154
Atomization enthalpy at 298.15 K (kcal/mol): -1883.096778172
Atomization free energy at 298.15 K (kcal/mol): -1732.584351959