Molecule SMILES: CCC#CC#CCC#C
Rotational constants A, B, C (GHz): 8.15619, 0.432, 0.4134
Dipole moment mu (Debye): 0.9026
Isotropic polarizability alpha (Bohr^3): 103.29
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 2587.0866
Zero-point vibrational energy (Hartree): 0.132845
Internal energy at 0 K (Hartree): -347.478084
Internal energy at 298.15 K (Hartree): -347.467664
Enthalpy at 298.15 K (Hartree): -347.46672
Free energy at 298.15 K (Hartree): -347.515569
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1791.5080745681
Atomization energy at 298.15 K (kcal/mol): -1800.0804750171
Atomization enthalpy at 298.15 K (kcal/mol): -1809.563391025
Atomization free energy at 298.15 K (kcal/mol): -1679.4023367001