Molecule SMILES: C#CCC#C
Rotational constants A, B, C (GHz): 19.32586, 2.84998, 2.52198
Dipole moment mu (Debye): 0.4777
Isotropic polarizability alpha (Bohr^3): 45.22
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 470.3666
Zero-point vibrational energy (Hartree): 0.065276
Internal energy at 0 K (Hartree): -192.736096
Internal energy at 298.15 K (Hartree): -192.730524
Enthalpy at 298.15 K (Hartree): -192.72958
Free energy at 298.15 K (Hartree): -192.764175
Heat capacity at 298.15 K (cal/mol K): 19.399
Atomization energy at 0 K (kcal/mol): -941.981370296
Atomization energy at 298.15 K (kcal/mol): -946.485002389
Atomization enthalpy at 298.15 K (kcal/mol): -951.226460393
Atomization free energy at 298.15 K (kcal/mol): -887.223679938