Molecule SMILES: CC1OC2(CO)C(O)C12
Rotational constants A, B, C (GHz): 3.00774, 1.21999, 1.04136
Dipole moment mu (Debye): 0.6796
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1208.5444
Zero-point vibrational energy (Hartree): 0.157717
Internal energy at 0 K (Hartree): -460.110524
Internal energy at 298.15 K (Hartree): -460.101377
Enthalpy at 298.15 K (Hartree): -460.100432
Free energy at 298.15 K (Hartree): -460.14428
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1777.9996883251
Atomization energy at 298.15 K (kcal/mol): -1789.1461306921
Atomization enthalpy at 298.15 K (kcal/mol): -1799.8144112011
Atomization free energy at 298.15 K (kcal/mol): -1649.4149366081