Molecule SMILES: C#CC#CC#CC#C
Rotational constants A, B, C (GHz): 232663.78879, 0.57031, 0.57031
Dipole moment mu (Debye): 0.0096
Isotropic polarizability alpha (Bohr^3): 119.42
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1770.3454
Zero-point vibrational energy (Hartree): 0.058203
Internal energy at 0 K (Hartree): -305.7702
Internal energy at 298.15 K (Hartree): -305.762411
Enthalpy at 298.15 K (Hartree): -305.761467
Free energy at 298.15 K (Hartree): -305.797957
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1252.180404302
Atomization energy at 298.15 K (kcal/mol): -1256.183284213
Atomization enthalpy at 298.15 K (kcal/mol): -1261.515855695
Atomization free energy at 298.15 K (kcal/mol): -1183.210262603