Molecule SMILES: CC1COC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.13238, 1.94951, 1.20711
Dipole moment mu (Debye): 1.6389
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1058.6537
Zero-point vibrational energy (Hartree): 0.159338
Internal energy at 0 K (Hartree): -423.043388
Internal energy at 298.15 K (Hartree): -423.035254
Enthalpy at 298.15 K (Hartree): -423.03431
Free energy at 298.15 K (Hartree): -423.076354
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1872.5470968641
Atomization energy at 298.15 K (kcal/mol): -1884.329833357
Atomization enthalpy at 298.15 K (kcal/mol): -1894.998741375
Atomization free energy at 298.15 K (kcal/mol): -1743.722636709