Molecule SMILES: CC12C3CC1(O)C2(O)C3
Rotational constants A, B, C (GHz): 1.92412, 1.78069, 1.72865
Dipole moment mu (Debye): 1.4851
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 993.4587
Zero-point vibrational energy (Hartree): 0.158258
Internal energy at 0 K (Hartree): -422.972425
Internal energy at 298.15 K (Hartree): -422.963844
Enthalpy at 298.15 K (Hartree): -422.9629
Free energy at 298.15 K (Hartree): -423.004897
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1828.0171756971
Atomization energy at 298.15 K (kcal/mol): -1839.5194156671
Atomization enthalpy at 298.15 K (kcal/mol): -1850.188323685
Atomization free energy at 298.15 K (kcal/mol): -1698.8827260961