Molecule SMILES: C#CCCCCC#C
Rotational constants A, B, C (GHz): 13.23166, 0.6034, 0.58538
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1815.4455
Zero-point vibrational energy (Hartree): 0.150587
Internal energy at 0 K (Hartree): -310.607973
Internal energy at 298.15 K (Hartree): -310.59836
Enthalpy at 298.15 K (Hartree): -310.597416
Free energy at 298.15 K (Hartree): -310.642949
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1776.520022103
Atomization energy at 298.15 K (kcal/mol): -1786.4867475501
Atomization enthalpy at 298.15 K (kcal/mol): -1796.563287072
Atomization free energy at 298.15 K (kcal/mol): -1658.596020787