Molecule SMILES: C1C2OC2CC2OC12
Rotational constants A, B, C (GHz): 3.38098, 2.42493, 1.83294
Dipole moment mu (Debye): 3.2922
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 756.9977
Zero-point vibrational energy (Hartree): 0.13231
Internal energy at 0 K (Hartree): -383.714786
Internal energy at 298.15 K (Hartree): -383.708589
Enthalpy at 298.15 K (Hartree): -383.707645
Free energy at 298.15 K (Hartree): -383.744895
Heat capacity at 298.15 K (cal/mol K): 24.648
Atomization energy at 0 K (kcal/mol): -1570.5370553081
Atomization energy at 298.15 K (kcal/mol): -1580.868990993
Atomization enthalpy at 298.15 K (kcal/mol): -1589.759538505
Atomization free energy at 298.15 K (kcal/mol): -1462.417882117