Molecule SMILES: CC1CCCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.58821, 1.29863, 0.98506
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1292.9377
Zero-point vibrational energy (Hartree): 0.207178
Internal energy at 0 K (Hartree): -388.303719
Internal energy at 298.15 K (Hartree): -388.295057
Enthalpy at 298.15 K (Hartree): -388.294112
Free energy at 298.15 K (Hartree): -388.336613
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -2171.8977552781
Atomization energy at 298.15 K (kcal/mol): -2186.9040055041
Atomization enthalpy at 298.15 K (kcal/mol): -2199.944270033
Atomization free energy at 298.15 K (kcal/mol): -2016.5422146031