Molecule SMILES: OC1CCC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.76123, 1.50732, 1.13171
Dipole moment mu (Debye): 3.2491
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1095.8625
Zero-point vibrational energy (Hartree): 0.15991
Internal energy at 0 K (Hartree): -460.151541
Internal energy at 298.15 K (Hartree): -460.143406
Enthalpy at 298.15 K (Hartree): -460.142462
Free energy at 298.15 K (Hartree): -460.184573
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1803.7382249781
Atomization energy at 298.15 K (kcal/mol): -1815.5197064531
Atomization enthalpy at 298.15 K (kcal/mol): -1826.188614471
Atomization free energy at 298.15 K (kcal/mol): -1674.6991567451