Molecule SMILES: CC1CC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.33699, 1.58615, 1.25673
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1078.2592
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -423.046131
Internal energy at 298.15 K (Hartree): -423.037761
Enthalpy at 298.15 K (Hartree): -423.036817
Free energy at 298.15 K (Hartree): -423.078823
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1874.2683540511
Atomization energy at 298.15 K (kcal/mol): -1885.90299842
Atomization enthalpy at 298.15 K (kcal/mol): -1896.571906438
Atomization free energy at 298.15 K (kcal/mol): -1745.27195643