Molecule SMILES: C1CC(C1)(CO)CO
Rotational constants A, B, C (GHz): 2.82985, 1.69966, 1.38803
Dipole moment mu (Debye): 3.1162
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 991.6083
Zero-point vibrational energy (Hartree): 0.177078
Internal energy at 0 K (Hartree): -386.122025
Internal energy at 298.15 K (Hartree): -386.113358
Enthalpy at 298.15 K (Hartree): -386.112413
Free energy at 298.15 K (Hartree): -386.154982
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1825.3979531311
Atomization energy at 298.15 K (kcal/mol): -1837.7341525621
Atomization enthalpy at 298.15 K (kcal/mol): -1848.996056585
Atomization free energy at 298.15 K (kcal/mol): -1692.3240020281