Molecule SMILES: CC1C2(CO2)CC11CO1
Rotational constants A, B, C (GHz): 3.09359, 1.29904, 1.07582
Dipole moment mu (Debye): 0.6313
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1162.5951
Zero-point vibrational energy (Hartree): 0.157223
Internal energy at 0 K (Hartree): -422.972187
Internal energy at 298.15 K (Hartree): -422.963589
Enthalpy at 298.15 K (Hartree): -422.962645
Free energy at 298.15 K (Hartree): -423.005631
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1827.8678285551
Atomization energy at 298.15 K (kcal/mol): -1839.359400872
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0283088901
Atomization free energy at 298.15 K (kcal/mol): -1699.343317702