Molecule SMILES: CC1OC2C(O)C(O)C12
Rotational constants A, B, C (GHz): 2.49499, 1.58362, 1.34722
Dipole moment mu (Debye): 2.3799
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1041.513
Zero-point vibrational energy (Hartree): 0.158772
Internal energy at 0 K (Hartree): -460.116831
Internal energy at 298.15 K (Hartree): -460.108254
Enthalpy at 298.15 K (Hartree): -460.10731
Free energy at 298.15 K (Hartree): -460.149977
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1781.9573875881
Atomization energy at 298.15 K (kcal/mol): -1793.461510085
Atomization enthalpy at 298.15 K (kcal/mol): -1804.130418103
Atomization free energy at 298.15 K (kcal/mol): -1652.989855381