Molecule SMILES: CCC1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.56982, 1.06211, 0.9022
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1333.8831
Zero-point vibrational energy (Hartree): 0.157365
Internal energy at 0 K (Hartree): -423.014111
Internal energy at 298.15 K (Hartree): -423.005024
Enthalpy at 298.15 K (Hartree): -423.00408
Free energy at 298.15 K (Hartree): -423.04847
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1854.1755158711
Atomization energy at 298.15 K (kcal/mol): -1865.3602362871
Atomization enthalpy at 298.15 K (kcal/mol): -1876.029144305
Atomization free energy at 298.15 K (kcal/mol): -1726.2251757531