Molecule SMILES: CCCC#CC#C
Rotational constants A, B, C (GHz): 18.22343, 0.83066, 0.80631
Dipole moment mu (Debye): 1.3471
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1383.0279
Zero-point vibrational energy (Hartree): 0.122892
Internal energy at 0 K (Hartree): -271.339346
Internal energy at 298.15 K (Hartree): -271.331067
Enthalpy at 298.15 K (Hartree): -271.330123
Free energy at 298.15 K (Hartree): -271.371946
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1512.144832822
Atomization energy at 298.15 K (kcal/mol): -1520.2823695341
Atomization enthalpy at 298.15 K (kcal/mol): -1528.58054855
Atomization free energy at 298.15 K (kcal/mol): -1415.227950299