Molecule SMILES: O=C1CC2OC3COC123
Rotational constants A, B, C (GHz): 2.87855, 1.79471, 1.28984
Dipole moment mu (Debye): 2.4178
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 946.564
Zero-point vibrational energy (Hartree): 0.112236
Internal energy at 0 K (Hartree): -457.708203
Internal energy at 298.15 K (Hartree): -457.701325
Enthalpy at 298.15 K (Hartree): -457.700381
Free energy at 298.15 K (Hartree): -457.739607
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1526.2248797641
Atomization energy at 298.15 K (kcal/mol): -1535.240929076
Atomization enthalpy at 298.15 K (kcal/mol): -1543.537853074
Atomization free energy at 298.15 K (kcal/mol): -1422.906150423