Molecule SMILES: COCCOCCO
Rotational constants A, B, C (GHz): 6.98872, 0.64622, 0.61308
Dipole moment mu (Debye): 1.7712
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1825.5896
Zero-point vibrational energy (Hartree): 0.174774
Internal energy at 0 K (Hartree): -423.246864
Internal energy at 298.15 K (Hartree): -423.236712
Enthalpy at 298.15 K (Hartree): -423.235768
Free energy at 298.15 K (Hartree): -423.283364
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1767.0596964191
Atomization energy at 298.15 K (kcal/mol): -1778.4634174761
Atomization enthalpy at 298.15 K (kcal/mol): -1789.725949008
Atomization free energy at 298.15 K (kcal/mol): -1635.9529860311