Molecule SMILES: COCC1COCCO1
Rotational constants A, B, C (GHz): 4.09969, 0.86809, 0.75277
Dipole moment mu (Debye): 1.1514
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1546.5296
Zero-point vibrational energy (Hartree): 0.182724
Internal energy at 0 K (Hartree): -461.344361
Internal energy at 298.15 K (Hartree): -461.335169
Enthalpy at 298.15 K (Hartree): -461.334225
Free energy at 298.15 K (Hartree): -461.378922
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1924.3918904441
Atomization energy at 298.15 K (kcal/mol): -1937.287200394
Atomization enthalpy at 298.15 K (kcal/mol): -1949.142100422
Atomization free energy at 298.15 K (kcal/mol): -1782.9413217001