Molecule SMILES: CC12OCC(CC1O)O2
Rotational constants A, B, C (GHz): 2.17806, 2.01116, 1.5776
Dipole moment mu (Debye): 2.51
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 956.2229
Zero-point vibrational energy (Hartree): 0.159908
Internal energy at 0 K (Hartree): -460.173888
Internal energy at 298.15 K (Hartree): -460.165894
Enthalpy at 298.15 K (Hartree): -460.16495
Free energy at 298.15 K (Hartree): -460.206012
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1817.7611686011
Atomization energy at 298.15 K (kcal/mol): -1829.631128845
Atomization enthalpy at 298.15 K (kcal/mol): -1840.300036863
Atomization free energy at 298.15 K (kcal/mol): -1688.1523221961