Molecule SMILES: COCCC#CC#C
Rotational constants A, B, C (GHz): 11.64695, 0.59511, 0.57227
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1861.7694
Zero-point vibrational energy (Hartree): 0.127638
Internal energy at 0 K (Hartree): -346.540212
Internal energy at 298.15 K (Hartree): -346.530894
Enthalpy at 298.15 K (Hartree): -346.52995
Free energy at 298.15 K (Hartree): -346.574847
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1597.666151905
Atomization energy at 298.15 K (kcal/mol): -1606.04025951
Atomization enthalpy at 298.15 K (kcal/mol): -1614.930807022
Atomization free energy at 298.15 K (kcal/mol): -1492.64310812