Molecule SMILES: CC1=CC2(CO2)C2CC12
Rotational constants A, B, C (GHz): 3.0613, 1.41117, 1.10661
Dipole moment mu (Debye): 2.1592
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1143.7629
Zero-point vibrational energy (Hartree): 0.159353
Internal energy at 0 K (Hartree): -385.873044
Internal energy at 298.15 K (Hartree): -385.865103
Enthalpy at 298.15 K (Hartree): -385.864158
Free energy at 298.15 K (Hartree): -385.905236
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1902.330556531
Atomization energy at 298.15 K (kcal/mol): -1914.23502977
Atomization enthalpy at 298.15 K (kcal/mol): -1924.903310279
Atomization free energy at 298.15 K (kcal/mol): -1773.2764280821