Molecule SMILES: CC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.71517, 1.73531, 1.52911
Dipole moment mu (Debye): 1.7592
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 901.5636
Zero-point vibrational energy (Hartree): 0.15365
Internal energy at 0 K (Hartree): -384.927106
Internal energy at 298.15 K (Hartree): -384.919448
Enthalpy at 298.15 K (Hartree): -384.918504
Free energy at 298.15 K (Hartree): -384.959345
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1703.427146274
Atomization energy at 298.15 K (kcal/mol): -1714.6193967981
Atomization enthalpy at 298.15 K (kcal/mol): -1724.69593632
Atomization free energy at 298.15 K (kcal/mol): -1583.273605481