Molecule SMILES: O=C1C2COC22COC12
Rotational constants A, B, C (GHz): 2.33073, 2.14656, 1.29067
Dipole moment mu (Debye): 2.6593
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 939.3124
Zero-point vibrational energy (Hartree): 0.112616
Internal energy at 0 K (Hartree): -457.699403
Internal energy at 298.15 K (Hartree): -457.692476
Enthalpy at 298.15 K (Hartree): -457.691532
Free energy at 298.15 K (Hartree): -457.730939
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1520.7028005641
Atomization energy at 298.15 K (kcal/mol): -1529.688101935
Atomization enthalpy at 298.15 K (kcal/mol): -1537.9850259331
Atomization free energy at 298.15 K (kcal/mol): -1417.466902411