Molecule SMILES: OC1CC11COC(=O)C1
Rotational constants A, B, C (GHz): 3.52989, 1.12014, 1.03587
Dipole moment mu (Debye): 5.6415
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1178.167
Zero-point vibrational energy (Hartree): 0.136027
Internal energy at 0 K (Hartree): -458.987964
Internal energy at 298.15 K (Hartree): -458.9799
Enthalpy at 298.15 K (Hartree): -458.978956
Free energy at 298.15 K (Hartree): -459.02085
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1701.4348051991
Atomization energy at 298.15 K (kcal/mol): -1711.4837343251
Atomization enthalpy at 298.15 K (kcal/mol): -1720.966650333
Atomization free energy at 298.15 K (kcal/mol): -1585.6750824241