Molecule SMILES: COCCCCCC#C
Rotational constants A, B, C (GHz): 10.52485, 0.38907, 0.38051
Dipole moment mu (Debye): 1.4601
Isotropic polarizability alpha (Bohr^3): 90.5
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 2813.4495
Zero-point vibrational energy (Hartree): 0.202676
Internal energy at 0 K (Hartree): -388.252754
Internal energy at 298.15 K (Hartree): -388.241303
Enthalpy at 298.15 K (Hartree): -388.240359
Free energy at 298.15 K (Hartree): -388.290728
Heat capacity at 298.15 K (cal/mol K): 39.662
Atomization energy at 0 K (kcal/mol): -2139.916759093
Atomization energy at 298.15 K (kcal/mol): -2153.1728867181
Atomization enthalpy at 298.15 K (kcal/mol): -2166.213778756
Atomization free energy at 298.15 K (kcal/mol): -1987.748964138