Molecule SMILES: CC12CC1(O)C1CC1O2
Rotational constants A, B, C (GHz): 2.40996, 1.86148, 1.44744
Dipole moment mu (Debye): 2.0174
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 985.5134
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -422.996807
Internal energy at 298.15 K (Hartree): -422.988572
Enthalpy at 298.15 K (Hartree): -422.987628
Free energy at 298.15 K (Hartree): -423.028918
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1843.3171001351
Atomization energy at 298.15 K (kcal/mol): -1855.036458219
Atomization enthalpy at 298.15 K (kcal/mol): -1865.705366237
Atomization free energy at 298.15 K (kcal/mol): -1713.956119785