Molecule SMILES: CC1(C(O1)(CO)CO)C
Rotational constants A, B, C (GHz): 2.428, 1.28775, 0.98089
Dipole moment mu (Debye): 2.9396
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1278.7207
Zero-point vibrational energy (Hartree): 0.179879
Internal energy at 0 K (Hartree): -461.34177
Internal energy at 298.15 K (Hartree): -461.331456
Enthalpy at 298.15 K (Hartree): -461.330512
Free energy at 298.15 K (Hartree): -461.376721
Heat capacity at 298.15 K (cal/mol K): 38.397
Atomization energy at 0 K (kcal/mol): -1922.7660146251
Atomization energy at 298.15 K (kcal/mol): -1934.9572594771
Atomization enthalpy at 298.15 K (kcal/mol): -1946.8121595051
Atomization free energy at 298.15 K (kcal/mol): -1781.5601743911