Molecule SMILES: CC1C2CC(CO2)C1=O
Rotational constants A, B, C (GHz): 2.33782, 1.88268, 1.46921
Dipole moment mu (Debye): 2.314
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 978.2607
Zero-point vibrational energy (Hartree): 0.161049
Internal energy at 0 K (Hartree): -423.060099
Internal energy at 298.15 K (Hartree): -423.052486
Enthalpy at 298.15 K (Hartree): -423.051542
Free energy at 298.15 K (Hartree): -423.092034
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1883.0333997631
Atomization energy at 298.15 K (kcal/mol): -1895.1430684451
Atomization enthalpy at 298.15 K (kcal/mol): -1905.811976463
Atomization free energy at 298.15 K (kcal/mol): -1753.5619778291