Molecule SMILES: CCC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.44781, 1.37432, 0.98056
Dipole moment mu (Debye): 3.9601
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1246.3326
Zero-point vibrational energy (Hartree): 0.158229
Internal energy at 0 K (Hartree): -423.043927
Internal energy at 298.15 K (Hartree): -423.0351
Enthalpy at 298.15 K (Hartree): -423.034156
Free energy at 298.15 K (Hartree): -423.077637
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1872.8853242151
Atomization energy at 298.15 K (kcal/mol): -1884.233196971
Atomization enthalpy at 298.15 K (kcal/mol): -1894.9021049891
Atomization free energy at 298.15 K (kcal/mol): -1744.527730756