Molecule SMILES: CCOCCO
Rotational constants A, B, C (GHz): 8.61403, 1.65582, 1.48653
Dipole moment mu (Debye): 2.2344
Isotropic polarizability alpha (Bohr^3): 54.23
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 833.3905
Zero-point vibrational energy (Hartree): 0.14179
Internal energy at 0 K (Hartree): -308.759185
Internal energy at 298.15 K (Hartree): -308.751559
Enthalpy at 298.15 K (Hartree): -308.750615
Free energy at 298.15 K (Hartree): -308.791113
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1405.751309381
Atomization energy at 298.15 K (kcal/mol): -1415.185279687
Atomization enthalpy at 298.15 K (kcal/mol): -1424.077082217
Atomization free energy at 298.15 K (kcal/mol): -1303.656850099