Molecule SMILES: OC1CC(CC2CO2)C1
Rotational constants A, B, C (GHz): 4.27632, 0.76857, 0.70562
Dipole moment mu (Debye): 2.7258
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1624.4433
Zero-point vibrational energy (Hartree): 0.181718
Internal energy at 0 K (Hartree): -424.188543
Internal energy at 298.15 K (Hartree): -424.179294
Enthalpy at 298.15 K (Hartree): -424.17835
Free energy at 298.15 K (Hartree): -424.22353
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1963.2905458451
Atomization energy at 298.15 K (kcal/mol): -1976.1507152911
Atomization enthalpy at 298.15 K (kcal/mol): -1988.005615319
Atomization free energy at 298.15 K (kcal/mol): -1822.3633196071