Molecule SMILES: OC1C2OC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.3826, 1.84041, 1.48816
Dipole moment mu (Debye): 4.6889
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 914.8908
Zero-point vibrational energy (Hartree): 0.112855
Internal energy at 0 K (Hartree): -494.907861
Internal energy at 298.15 K (Hartree): -494.900297
Enthalpy at 298.15 K (Hartree): -494.899352
Free energy at 298.15 K (Hartree): -494.939877
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1514.8362189231
Atomization energy at 298.15 K (kcal/mol): -1523.421169552
Atomization enthalpy at 298.15 K (kcal/mol): -1531.717466041
Atomization free energy at 298.15 K (kcal/mol): -1411.6455014181