Molecule SMILES: CC1OC11CC(=O)C1C
Rotational constants A, B, C (GHz): 2.79054, 1.19038, 1.01015
Dipole moment mu (Debye): 2.213
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1250.0984
Zero-point vibrational energy (Hartree): 0.155908
Internal energy at 0 K (Hartree): -423.023346
Internal energy at 298.15 K (Hartree): -423.013988
Enthalpy at 298.15 K (Hartree): -423.013044
Free energy at 298.15 K (Hartree): -423.057639
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -1859.9705614861
Atomization energy at 298.15 K (kcal/mol): -1870.9852269631
Atomization enthalpy at 298.15 K (kcal/mol): -1881.654134981
Atomization free energy at 298.15 K (kcal/mol): -1731.9788057741