Molecule SMILES: O=C1CC=CC2(CO2)C1
Rotational constants A, B, C (GHz): 2.88136, 1.41581, 1.06241
Dipole moment mu (Debye): 1.9147
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1118.9525
Zero-point vibrational energy (Hartree): 0.135951
Internal energy at 0 K (Hartree): -421.839165
Internal energy at 298.15 K (Hartree): -421.831476
Enthalpy at 298.15 K (Hartree): -421.830531
Free energy at 298.15 K (Hartree): -421.871721
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1744.7379462711
Atomization energy at 298.15 K (kcal/mol): -1755.0228187811
Atomization enthalpy at 298.15 K (kcal/mol): -1764.50510728
Atomization free energy at 298.15 K (kcal/mol): -1629.0271691981