Molecule SMILES: CC#CCC#CC
Rotational constants A, B, C (GHz): 7.10642, 0.94254, 0.84523
Dipole moment mu (Debye): 0.291
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1354.1388
Zero-point vibrational energy (Hartree): 0.122038
Internal energy at 0 K (Hartree): -271.336383
Internal energy at 298.15 K (Hartree): -271.327125
Enthalpy at 298.15 K (Hartree): -271.32618
Free energy at 298.15 K (Hartree): -271.3734
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1510.285523655
Atomization energy at 298.15 K (kcal/mol): -1517.8087290561
Atomization enthalpy at 298.15 K (kcal/mol): -1526.106280563
Atomization free energy at 298.15 K (kcal/mol): -1416.140348385