Molecule SMILES: COCC#CC#CC#C
Rotational constants A, B, C (GHz): 19.1731, 0.39687, 0.39073
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 112.3
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 2653.6171
Zero-point vibrational energy (Hartree): 0.109294
Internal energy at 0 K (Hartree): -383.399637
Internal energy at 298.15 K (Hartree): -383.389726
Enthalpy at 298.15 K (Hartree): -383.388782
Free energy at 298.15 K (Hartree): -383.435347
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1605.948643196
Atomization energy at 298.15 K (kcal/mol): -1613.0627127291
Atomization enthalpy at 298.15 K (kcal/mol): -1621.359636727
Atomization free energy at 298.15 K (kcal/mol): -1505.8440149531