Molecule SMILES: CC1OCC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.40169, 1.09547, 0.9764
Dipole moment mu (Debye): 1.3681
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1248.997
Zero-point vibrational energy (Hartree): 0.157109
Internal energy at 0 K (Hartree): -423.017448
Internal energy at 298.15 K (Hartree): -423.008691
Enthalpy at 298.15 K (Hartree): -423.007747
Free energy at 298.15 K (Hartree): -423.051882
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1856.2695134041
Atomization energy at 298.15 K (kcal/mol): -1867.66131179
Atomization enthalpy at 298.15 K (kcal/mol): -1878.330219808
Atomization free energy at 298.15 K (kcal/mol): -1728.3662364611