Molecule SMILES: CC1CC2(CO2)CC1=O
Rotational constants A, B, C (GHz): 2.78142, 1.37159, 1.12055
Dipole moment mu (Debye): 3.0068
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1140.4409
Zero-point vibrational energy (Hartree): 0.158369
Internal energy at 0 K (Hartree): -423.043553
Internal energy at 298.15 K (Hartree): -423.035038
Enthalpy at 298.15 K (Hartree): -423.034094
Free energy at 298.15 K (Hartree): -423.077031
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1872.650635849
Atomization energy at 298.15 K (kcal/mol): -1884.194291413
Atomization enthalpy at 298.15 K (kcal/mol): -1894.863199431
Atomization free energy at 298.15 K (kcal/mol): -1744.147460302