Molecule SMILES: O=C1OC2C3COC2C13
Rotational constants A, B, C (GHz): 4.41486, 1.41974, 1.3681
Dipole moment mu (Debye): 3.6667
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 930.5905
Zero-point vibrational energy (Hartree): 0.115364
Internal energy at 0 K (Hartree): -457.77287
Internal energy at 298.15 K (Hartree): -457.766904
Enthalpy at 298.15 K (Hartree): -457.76596
Free energy at 298.15 K (Hartree): -457.803155
Heat capacity at 298.15 K (cal/mol K): 24.375
Atomization energy at 0 K (kcal/mol): -1566.8040042671
Atomization energy at 298.15 K (kcal/mol): -1576.3923417871
Atomization enthalpy at 298.15 K (kcal/mol): -1584.689265785
Atomization free energy at 298.15 K (kcal/mol): -1462.783092355