Molecule SMILES: OC1C2C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.57635, 1.7467, 1.49532
Dipole moment mu (Debye): 2.0331
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 961.7602
Zero-point vibrational energy (Hartree): 0.161907
Internal energy at 0 K (Hartree): -423.028109
Internal energy at 298.15 K (Hartree): -423.020801
Enthalpy at 298.15 K (Hartree): -423.019856
Free energy at 298.15 K (Hartree): -423.059308
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1862.959386853
Atomization energy at 298.15 K (kcal/mol): -1875.26044578
Atomization enthalpy at 298.15 K (kcal/mol): -1885.928726289
Atomization free energy at 298.15 K (kcal/mol): -1733.0261182951