Molecule SMILES: O=C1CC2(CO2)C2CC12
Rotational constants A, B, C (GHz): 3.0197, 1.46905, 1.15108
Dipole moment mu (Debye): 2.2119
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1061.0881
Zero-point vibrational energy (Hartree): 0.136287
Internal energy at 0 K (Hartree): -421.823944
Internal energy at 298.15 K (Hartree): -421.816595
Enthalpy at 298.15 K (Hartree): -421.815651
Free energy at 298.15 K (Hartree): -421.855872
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1735.186631782
Atomization energy at 298.15 K (kcal/mol): -1745.684857352
Atomization enthalpy at 298.15 K (kcal/mol): -1755.16777336
Atomization free energy at 298.15 K (kcal/mol): -1619.081779057