Molecule SMILES: CC#CC#CC
Rotational constants A, B, C (GHz): 80.09637, 1.11623, 1.11623
Dipole moment mu (Debye): 0.0009
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1041.5974
Zero-point vibrational energy (Hartree): 0.094213
Internal energy at 0 K (Hartree): -232.0639
Internal energy at 298.15 K (Hartree): -232.056277
Enthalpy at 298.15 K (Hartree): -232.055333
Free energy at 298.15 K (Hartree): -232.096384
Heat capacity at 298.15 K (cal/mol K): 24.215
Atomization energy at 0 K (kcal/mol): -1243.49065967
Atomization energy at 298.15 K (kcal/mol): -1249.373556545
Atomization enthalpy at 298.15 K (kcal/mol): -1255.893375055
Atomization free energy at 298.15 K (kcal/mol): -1168.99906628