Molecule SMILES: O1C2C1C1OC3C2OC13
Rotational constants A, B, C (GHz): 2.95245, 2.27353, 1.82265
Dipole moment mu (Debye): 1.6671
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 775.6983
Zero-point vibrational energy (Hartree): 0.114647
Internal energy at 0 K (Hartree): -457.676463
Internal energy at 298.15 K (Hartree): -457.670918
Enthalpy at 298.15 K (Hartree): -457.669974
Free energy at 298.15 K (Hartree): -457.706118
Heat capacity at 298.15 K (cal/mol K): 23.726
Atomization energy at 0 K (kcal/mol): -1506.3077441041
Atomization energy at 298.15 K (kcal/mol): -1516.160262913
Atomization enthalpy at 298.15 K (kcal/mol): -1524.457186911
Atomization free energy at 298.15 K (kcal/mol): -1401.891501522