Molecule SMILES: O=C1COC2C3OC2C13
Rotational constants A, B, C (GHz): 3.13726, 1.72188, 1.27366
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 940.7983
Zero-point vibrational energy (Hartree): 0.113035
Internal energy at 0 K (Hartree): -457.70344
Internal energy at 298.15 K (Hartree): -457.696696
Enthalpy at 298.15 K (Hartree): -457.695752
Free energy at 298.15 K (Hartree): -457.735893
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1523.2360543971
Atomization energy at 298.15 K (kcal/mol): -1532.336189915
Atomization enthalpy at 298.15 K (kcal/mol): -1540.6331139131
Atomization free energy at 298.15 K (kcal/mol): -1420.575581997