Molecule SMILES: C#CCC#CCC#C
Rotational constants A, B, C (GHz): 7.49847, 0.70015, 0.68352
Dipole moment mu (Debye): 0.3546
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1593.7731
Zero-point vibrational energy (Hartree): 0.103391
Internal energy at 0 K (Hartree): -308.163476
Internal energy at 298.15 K (Hartree): -308.154396
Enthalpy at 298.15 K (Hartree): -308.153452
Free energy at 298.15 K (Hartree): -308.19938
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1498.279393958
Atomization energy at 298.15 K (kcal/mol): -1505.0263707261
Atomization enthalpy at 298.15 K (kcal/mol): -1512.730926228
Atomization free energy at 298.15 K (kcal/mol): -1407.6796445381