Molecule SMILES: CC12C3CC1C(O)C23O
Rotational constants A, B, C (GHz): 2.02768, 1.74769, 1.55988
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1013.0847
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -422.970747
Internal energy at 298.15 K (Hartree): -422.962251
Enthalpy at 298.15 K (Hartree): -422.961307
Free energy at 298.15 K (Hartree): -423.003213
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1826.9642155951
Atomization energy at 298.15 K (kcal/mol): -1838.5197938301
Atomization enthalpy at 298.15 K (kcal/mol): -1849.188701848
Atomization free energy at 298.15 K (kcal/mol): -1697.8260009401