Molecule SMILES: OC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.52427, 2.79263, 2.23514
Dipole moment mu (Debye): 0.4941
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 654.6406
Zero-point vibrational energy (Hartree): 0.107817
Internal energy at 0 K (Hartree): -382.447202
Internal energy at 298.15 K (Hartree): -382.441638
Enthalpy at 298.15 K (Hartree): -382.440693
Free energy at 298.15 K (Hartree): -382.476461
Heat capacity at 298.15 K (cal/mol K): 23.294
Atomization energy at 0 K (kcal/mol): -1402.9683069661
Atomization energy at 298.15 K (kcal/mol): -1411.92035036
Atomization enthalpy at 298.15 K (kcal/mol): -1419.624278353
Atomization free energy at 298.15 K (kcal/mol): -1307.686712897