Molecule SMILES: CCC#CC#CC#C
Rotational constants A, B, C (GHz): 19.60527, 0.56028, 0.54841
Dipole moment mu (Debye): 1.6607
Isotropic polarizability alpha (Bohr^3): 106.17
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1948.0414
Zero-point vibrational energy (Hartree): 0.104834
Internal energy at 0 K (Hartree): -308.205763
Internal energy at 298.15 K (Hartree): -308.196919
Enthalpy at 298.15 K (Hartree): -308.195975
Free energy at 298.15 K (Hartree): -308.239458
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1524.814867041
Atomization energy at 298.15 K (kcal/mol): -1531.709935933
Atomization enthalpy at 298.15 K (kcal/mol): -1539.414491435
Atomization free energy at 298.15 K (kcal/mol): -1432.8289502401