Molecule SMILES: CCCC#CCCC#C
Rotational constants A, B, C (GHz): 12.49116, 0.39699, 0.38936
Dipole moment mu (Debye): 0.9054
Isotropic polarizability alpha (Bohr^3): 96.63
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 2787.2686
Zero-point vibrational energy (Hartree): 0.1794
Internal energy at 0 K (Hartree): -349.907009
Internal energy at 298.15 K (Hartree): -349.895753
Enthalpy at 298.15 K (Hartree): -349.894808
Free energy at 298.15 K (Hartree): -349.947124
Heat capacity at 298.15 K (cal/mol K): 38.853
Atomization energy at 0 K (kcal/mol): -2059.9771325651
Atomization energy at 298.15 K (kcal/mol): -2071.5791464661
Atomization enthalpy at 298.15 K (kcal/mol): -2083.433418985
Atomization free energy at 298.15 K (kcal/mol): -1922.779819823