Molecule SMILES: O=CC12OC1CC1OC21
Rotational constants A, B, C (GHz): 3.08055, 1.5181, 1.26995
Dipole moment mu (Debye): 3.2869
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 986.7013
Zero-point vibrational energy (Hartree): 0.11184
Internal energy at 0 K (Hartree): -457.732719
Internal energy at 298.15 K (Hartree): -457.725637
Enthalpy at 298.15 K (Hartree): -457.724693
Free energy at 298.15 K (Hartree): -457.764345
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1541.6088904081
Atomization energy at 298.15 K (kcal/mol): -1550.496927884
Atomization enthalpy at 298.15 K (kcal/mol): -1558.793851882
Atomization free energy at 298.15 K (kcal/mol): -1438.429468065