Molecule SMILES: C#CC#CCC#CC#C
Rotational constants A, B, C (GHz): 4.55932, 0.53067, 0.47673
Dipole moment mu (Debye): 0.63
Isotropic polarizability alpha (Bohr^3): 101.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 2125.9026
Zero-point vibrational energy (Hartree): 0.085576
Internal energy at 0 K (Hartree): -345.040338
Internal energy at 298.15 K (Hartree): -345.030973
Enthalpy at 298.15 K (Hartree): -345.030029
Free energy at 298.15 K (Hartree): -345.075258
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1517.5037596821
Atomization energy at 298.15 K (kcal/mol): -1523.1839711501
Atomization enthalpy at 298.15 K (kcal/mol): -1530.294903138
Atomization free energy at 298.15 K (kcal/mol): -1430.5303847731