Molecule SMILES: C1CC2(C1)CC(=O)CO2
Rotational constants A, B, C (GHz): 3.63392, 1.17226, 1.06718
Dipole moment mu (Debye): 2.078
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1181.0915
Zero-point vibrational energy (Hartree): 0.159235
Internal energy at 0 K (Hartree): -423.042466
Internal energy at 298.15 K (Hartree): -423.034465
Enthalpy at 298.15 K (Hartree): -423.033521
Free energy at 298.15 K (Hartree): -423.075371
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1871.968533566
Atomization energy at 298.15 K (kcal/mol): -1883.834728756
Atomization enthalpy at 298.15 K (kcal/mol): -1894.503636774
Atomization free energy at 298.15 K (kcal/mol): -1743.105795362