Molecule SMILES: O=C1COC11C2COC12
Rotational constants A, B, C (GHz): 3.12638, 1.54518, 1.22105
Dipole moment mu (Debye): 2.2505
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1000.8187
Zero-point vibrational energy (Hartree): 0.111217
Internal energy at 0 K (Hartree): -457.694373
Internal energy at 298.15 K (Hartree): -457.686991
Enthalpy at 298.15 K (Hartree): -457.686047
Free energy at 298.15 K (Hartree): -457.72659
Heat capacity at 298.15 K (cal/mol K): 27.574
Atomization energy at 0 K (kcal/mol): -1517.5464302941
Atomization energy at 298.15 K (kcal/mol): -1526.24621507
Atomization enthalpy at 298.15 K (kcal/mol): -1534.543139068
Atomization free energy at 298.15 K (kcal/mol): -1414.73786577