Molecule SMILES: CC12COC(CC1O)O2
Rotational constants A, B, C (GHz): 2.19823, 1.94982, 1.54335
Dipole moment mu (Debye): 2.3599
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 963.4145
Zero-point vibrational energy (Hartree): 0.160212
Internal energy at 0 K (Hartree): -460.173989
Internal energy at 298.15 K (Hartree): -460.166042
Enthalpy at 298.15 K (Hartree): -460.165098
Free energy at 298.15 K (Hartree): -460.206004
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1817.8245470101
Atomization energy at 298.15 K (kcal/mol): -1829.724000177
Atomization enthalpy at 298.15 K (kcal/mol): -1840.392908195
Atomization free energy at 298.15 K (kcal/mol): -1688.1473021241