Molecule SMILES: COCCCCOC
Rotational constants A, B, C (GHz): 13.04886, 0.51836, 0.50807
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 2197.499
Zero-point vibrational energy (Hartree): 0.197823
Internal energy at 0 K (Hartree): -387.320603
Internal energy at 298.15 K (Hartree): -387.309962
Enthalpy at 298.15 K (Hartree): -387.309018
Free energy at 298.15 K (Hartree): -387.357336
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1949.6648154191
Atomization energy at 298.15 K (kcal/mol): -1962.539417572
Atomization enthalpy at 298.15 K (kcal/mol): -1974.987941114
Atomization free energy at 298.15 K (kcal/mol): -1805.589376528