Molecule SMILES: C1CCC2(C1)C(=O)CO2
Rotational constants A, B, C (GHz): 2.96064, 1.29522, 1.18583
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1133.6569
Zero-point vibrational energy (Hartree): 0.159599
Internal energy at 0 K (Hartree): -423.043957
Internal energy at 298.15 K (Hartree): -423.03578
Enthalpy at 298.15 K (Hartree): -423.034836
Free energy at 298.15 K (Hartree): -423.077752
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1872.904149485
Atomization energy at 298.15 K (kcal/mol): -1884.659903091
Atomization enthalpy at 298.15 K (kcal/mol): -1895.328811109
Atomization free energy at 298.15 K (kcal/mol): -1744.599894291