Molecule SMILES: CCC#CC#CC
Rotational constants A, B, C (GHz): 18.06148, 0.77455, 0.75311
Dipole moment mu (Debye): 0.1173
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1516.5701
Zero-point vibrational energy (Hartree): 0.123048
Internal energy at 0 K (Hartree): -271.351786
Internal energy at 298.15 K (Hartree): -271.343016
Enthalpy at 298.15 K (Hartree): -271.342072
Free energy at 298.15 K (Hartree): -271.387292
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1519.951044782
Atomization energy at 298.15 K (kcal/mol): -1527.780474575
Atomization enthalpy at 298.15 K (kcal/mol): -1536.078653591
Atomization free energy at 298.15 K (kcal/mol): -1424.857703413