Molecule SMILES: C1CC12C(=O)C(=O)CO2
Rotational constants A, B, C (GHz): 2.95773, 1.54933, 1.11848
Dipole moment mu (Debye): 3.3915
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1379
Electronic spatial extent r2 (Bohr^2): 1046.1603
Zero-point vibrational energy (Hartree): 0.110953
Internal energy at 0 K (Hartree): -457.768844
Internal energy at 298.15 K (Hartree): -457.760965
Enthalpy at 298.15 K (Hartree): -457.760021
Free energy at 298.15 K (Hartree): -457.801852
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1564.2776530331
Atomization energy at 298.15 K (kcal/mol): -1572.665565836
Atomization enthalpy at 298.15 K (kcal/mol): -1580.962489834
Atomization free energy at 298.15 K (kcal/mol): -1461.965448128