Molecule SMILES: CCC#CCC
Rotational constants A, B, C (GHz): 14.22676, 1.26311, 1.19433
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1025.2475
Zero-point vibrational energy (Hartree): 0.141612
Internal energy at 0 K (Hartree): -234.484521
Internal energy at 298.15 K (Hartree): -234.476522
Enthalpy at 298.15 K (Hartree): -234.475578
Free energy at 298.15 K (Hartree): -234.518462
Heat capacity at 298.15 K (cal/mol K): 26.786
Atomization energy at 0 K (kcal/mol): -1506.748882931
Atomization energy at 298.15 K (kcal/mol): -1515.950047398
Atomization enthalpy at 298.15 K (kcal/mol): -1524.841849928
Atomization free energy at 298.15 K (kcal/mol): -1406.42964661