Molecule SMILES: CC12OC(CO)C1C2O
Rotational constants A, B, C (GHz): 2.67295, 1.26743, 1.04829
Dipole moment mu (Debye): 3.2596
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1210.452
Zero-point vibrational energy (Hartree): 0.157415
Internal energy at 0 K (Hartree): -460.110317
Internal energy at 298.15 K (Hartree): -460.101053
Enthalpy at 298.15 K (Hartree): -460.100109
Free energy at 298.15 K (Hartree): -460.144121
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1777.8697939621
Atomization energy at 298.15 K (kcal/mol): -1788.942817776
Atomization enthalpy at 298.15 K (kcal/mol): -1799.611725794
Atomization free energy at 298.15 K (kcal/mol): -1649.315162677