Molecule SMILES: COCCCCCCO
Rotational constants A, B, C (GHz): 10.81546, 0.3479, 0.34207
Dipole moment mu (Debye): 0.3951
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 3145.533
Zero-point vibrational energy (Hartree): 0.226582
Internal energy at 0 K (Hartree): -426.616192
Internal energy at 298.15 K (Hartree): -426.604174
Enthalpy at 298.15 K (Hartree): -426.60323
Free energy at 298.15 K (Hartree): -426.655086
Heat capacity at 298.15 K (cal/mol K): 40.939
Atomization energy at 0 K (kcal/mol): -2230.9589023581
Atomization energy at 298.15 K (kcal/mol): -2245.635710359
Atomization enthalpy at 298.15 K (kcal/mol): -2259.862594407
Atomization free energy at 298.15 K (kcal/mol): -2065.7414302391