Molecule SMILES: C1CC1C2(CO2)C3CC3
Rotational constants A, B, C (GHz): 3.09698, 1.20313, 1.02682
Dipole moment mu (Debye): 1.7488
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1255.0266
Zero-point vibrational energy (Hartree): 0.182298
Internal energy at 0 K (Hartree): -387.040716
Internal energy at 298.15 K (Hartree): -387.031984
Enthalpy at 298.15 K (Hartree): -387.03104
Free energy at 298.15 K (Hartree): -387.074677
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -2007.203625665
Atomization energy at 298.15 K (kcal/mol): -2020.3888447731
Atomization enthalpy at 298.15 K (kcal/mol): -2032.243744801
Atomization free energy at 298.15 K (kcal/mol): -1865.8885988651