Molecule SMILES: CC12CC1(CO2)C1CC1
Rotational constants A, B, C (GHz): 2.98432, 1.25567, 1.06139
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1225.7821
Zero-point vibrational energy (Hartree): 0.181842
Internal energy at 0 K (Hartree): -387.040199
Internal energy at 298.15 K (Hartree): -387.031406
Enthalpy at 298.15 K (Hartree): -387.030462
Free energy at 298.15 K (Hartree): -387.073856
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -2006.879203512
Atomization energy at 298.15 K (kcal/mol): -2020.0261445711
Atomization enthalpy at 298.15 K (kcal/mol): -2031.881044599
Atomization free energy at 298.15 K (kcal/mol): -1865.373413976