Molecule SMILES: CC(=O)COC1CC1
Rotational constants A, B, C (GHz): 3.72742, 1.23816, 1.19886
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1097.2588
Zero-point vibrational energy (Hartree): 0.150937
Internal energy at 0 K (Hartree): -384.928951
Internal energy at 298.15 K (Hartree): -384.919952
Enthalpy at 298.15 K (Hartree): -384.919008
Free energy at 298.15 K (Hartree): -384.964061
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1704.584900379
Atomization energy at 298.15 K (kcal/mol): -1714.935661334
Atomization enthalpy at 298.15 K (kcal/mol): -1725.012200856
Atomization free energy at 298.15 K (kcal/mol): -1586.232937925