Molecule SMILES: CC1(CC2(C)CO2)CO1
Rotational constants A, B, C (GHz): 2.96389, 1.1239, 1.06795
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1267.0975
Zero-point vibrational energy (Hartree): 0.179777
Internal energy at 0 K (Hartree): -424.193924
Internal energy at 298.15 K (Hartree): -424.184295
Enthalpy at 298.15 K (Hartree): -424.183351
Free energy at 298.15 K (Hartree): -424.228494
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -1966.6671717741
Atomization energy at 298.15 K (kcal/mol): -1979.2888878001
Atomization enthalpy at 298.15 K (kcal/mol): -1991.1437878281
Atomization free energy at 298.15 K (kcal/mol): -1825.4782742831