Molecule SMILES: C1CC12COC(=O)C2=O
Rotational constants A, B, C (GHz): 3.03829, 1.52438, 1.11011
Dipole moment mu (Debye): 5.7066
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1049.1635
Zero-point vibrational energy (Hartree): 0.112854
Internal energy at 0 K (Hartree): -457.801422
Internal energy at 298.15 K (Hartree): -457.7938
Enthalpy at 298.15 K (Hartree): -457.792856
Free energy at 298.15 K (Hartree): -457.834171
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1584.7206412351
Atomization energy at 298.15 K (kcal/mol): -1593.2698238511
Atomization enthalpy at 298.15 K (kcal/mol): -1601.566747849
Atomization free energy at 298.15 K (kcal/mol): -1482.2459114991