Molecule SMILES: C1C2OC3C4OC4C1C23
Rotational constants A, B, C (GHz): 2.9152, 2.17693, 1.78647
Dipole moment mu (Debye): 3.0623
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 820.3914
Zero-point vibrational energy (Hartree): 0.138612
Internal energy at 0 K (Hartree): -421.77079
Internal energy at 298.15 K (Hartree): -421.764912
Enthalpy at 298.15 K (Hartree): -421.763968
Free energy at 298.15 K (Hartree): -421.80073
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1701.832018396
Atomization energy at 298.15 K (kcal/mol): -1713.253309705
Atomization enthalpy at 298.15 K (kcal/mol): -1722.736225713
Atomization free energy at 298.15 K (kcal/mol): -1584.479677779