Molecule SMILES: CC#CCC(C#C)C#C
Rotational constants A, B, C (GHz): 3.06578, 0.81661, 0.66854
Dipole moment mu (Debye): 0.8168
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1665.6193
Zero-point vibrational energy (Hartree): 0.131223
Internal energy at 0 K (Hartree): -347.457743
Internal energy at 298.15 K (Hartree): -347.447025
Enthalpy at 298.15 K (Hartree): -347.446081
Free energy at 298.15 K (Hartree): -347.495732
Heat capacity at 298.15 K (cal/mol K): 37.077
Atomization energy at 0 K (kcal/mol): -1778.743913999
Atomization energy at 298.15 K (kcal/mol): -1787.1293167661
Atomization enthalpy at 298.15 K (kcal/mol): -1796.612232774
Atomization free energy at 298.15 K (kcal/mol): -1666.954440667