Molecule SMILES: COCC1COCOC1
Rotational constants A, B, C (GHz): 4.15536, 0.84492, 0.73669
Dipole moment mu (Debye): 2.6943
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1560.7385
Zero-point vibrational energy (Hartree): 0.183225
Internal energy at 0 K (Hartree): -461.34877
Internal energy at 298.15 K (Hartree): -461.339668
Enthalpy at 298.15 K (Hartree): -461.338724
Free energy at 298.15 K (Hartree): -461.383199
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1927.1585776251
Atomization energy at 298.15 K (kcal/mol): -1940.110363385
Atomization enthalpy at 298.15 K (kcal/mol): -1951.965263413
Atomization free energy at 298.15 K (kcal/mol): -1785.6251776931