Molecule SMILES: c1coc2c1OCCO2
Rotational constants A, B, C (GHz): 3.54052, 1.68794, 1.18031
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 977.9017
Zero-point vibrational energy (Hartree): 0.115229
Internal energy at 0 K (Hartree): -457.772896
Internal energy at 298.15 K (Hartree): -457.76634
Enthalpy at 298.15 K (Hartree): -457.765396
Free energy at 298.15 K (Hartree): -457.803811
Heat capacity at 298.15 K (cal/mol K): 26.029
Atomization energy at 0 K (kcal/mol): -1566.8203195011
Atomization energy at 298.15 K (kcal/mol): -1576.038426711
Atomization enthalpy at 298.15 K (kcal/mol): -1584.335350709
Atomization free energy at 298.15 K (kcal/mol): -1463.1947382591