Molecule SMILES: CC1C(O)C11CC(=O)C1
Rotational constants A, B, C (GHz): 3.11542, 1.05066, 0.99525
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1274.9067
Zero-point vibrational energy (Hartree): 0.156519
Internal energy at 0 K (Hartree): -423.016248
Internal energy at 298.15 K (Hartree): -423.006988
Enthalpy at 298.15 K (Hartree): -423.006044
Free energy at 298.15 K (Hartree): -423.050513
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1855.5165026041
Atomization energy at 298.15 K (kcal/mol): -1866.592663963
Atomization enthalpy at 298.15 K (kcal/mol): -1877.261571981
Atomization free energy at 298.15 K (kcal/mol): -1727.5071766401