Molecule SMILES: O=C1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.6325, 2.12236, 1.92157
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 755.7975
Zero-point vibrational energy (Hartree): 0.132918
Internal energy at 0 K (Hartree): -383.768835
Internal energy at 298.15 K (Hartree): -383.762732
Enthalpy at 298.15 K (Hartree): -383.761787
Free energy at 298.15 K (Hartree): -383.798976
Heat capacity at 298.15 K (cal/mol K): 24.475
Atomization energy at 0 K (kcal/mol): -1604.4532892491
Atomization energy at 298.15 K (kcal/mol): -1614.84421078
Atomization enthalpy at 298.15 K (kcal/mol): -1623.734130783
Atomization free energy at 298.15 K (kcal/mol): -1496.354196346