Molecule SMILES: CC12OC3CC1C2(O)C3
Rotational constants A, B, C (GHz): 2.41242, 1.97208, 1.53418
Dipole moment mu (Debye): 2.299
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 952.0312
Zero-point vibrational energy (Hartree): 0.160394
Internal energy at 0 K (Hartree): -423.028155
Internal energy at 298.15 K (Hartree): -423.020581
Enthalpy at 298.15 K (Hartree): -423.019636
Free energy at 298.15 K (Hartree): -423.05956
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1862.9882522671
Atomization energy at 298.15 K (kcal/mol): -1875.1223938
Atomization enthalpy at 298.15 K (kcal/mol): -1885.790674309
Atomization free energy at 298.15 K (kcal/mol): -1733.184250563