Molecule SMILES: COCCCCCOC
Rotational constants A, B, C (GHz): 11.26672, 0.35933, 0.3536
Dipole moment mu (Debye): 1.9719
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 3093.8987
Zero-point vibrational energy (Hartree): 0.226193
Internal energy at 0 K (Hartree): -426.608972
Internal energy at 298.15 K (Hartree): -426.596969
Enthalpy at 298.15 K (Hartree): -426.596025
Free energy at 298.15 K (Hartree): -426.647946
Heat capacity at 298.15 K (cal/mol K): 40.435
Atomization energy at 0 K (kcal/mol): -2226.4282873781
Atomization energy at 298.15 K (kcal/mol): -2241.114508014
Atomization enthalpy at 298.15 K (kcal/mol): -2255.341392062
Atomization free energy at 298.15 K (kcal/mol): -2061.261015979