Molecule SMILES: CC1CC11OCCC1=O
Rotational constants A, B, C (GHz): 2.48353, 1.548, 1.15385
Dipole moment mu (Debye): 1.9673
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1125.2072
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -423.044092
Internal energy at 298.15 K (Hartree): -423.035483
Enthalpy at 298.15 K (Hartree): -423.034539
Free energy at 298.15 K (Hartree): -423.077425
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1872.9888632
Atomization energy at 298.15 K (kcal/mol): -1884.473532918
Atomization enthalpy at 298.15 K (kcal/mol): -1895.142440936
Atomization free energy at 298.15 K (kcal/mol): -1744.394698848