Molecule SMILES: CC#CCCCCCO
Rotational constants A, B, C (GHz): 7.78018, 0.37214, 0.35989
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 2982.8184
Zero-point vibrational energy (Hartree): 0.202866
Internal energy at 0 K (Hartree): -388.270947
Internal energy at 298.15 K (Hartree): -388.258915
Enthalpy at 298.15 K (Hartree): -388.257971
Free energy at 298.15 K (Hartree): -388.311016
Heat capacity at 298.15 K (cal/mol K): 40.344
Atomization energy at 0 K (kcal/mol): -2151.33303033
Atomization energy at 298.15 K (kcal/mol): -2164.2245752261
Atomization enthalpy at 298.15 K (kcal/mol): -2177.265467264
Atomization free energy at 298.15 K (kcal/mol): -2000.4798667301