Molecule SMILES: CC1CCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.59759, 1.16174, 1.01288
Dipole moment mu (Debye): 2.4578
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1251.3785
Zero-point vibrational energy (Hartree): 0.182952
Internal energy at 0 K (Hartree): -424.22232
Internal energy at 298.15 K (Hartree): -424.213847
Enthalpy at 298.15 K (Hartree): -424.212902
Free energy at 298.15 K (Hartree): -424.255125
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1984.4859173381
Atomization energy at 298.15 K (kcal/mol): -1997.8330337681
Atomization enthalpy at 298.15 K (kcal/mol): -2009.687306287
Atomization free energy at 298.15 K (kcal/mol): -1842.1894664621