Molecule SMILES: CCC#CC#CCC
Rotational constants A, B, C (GHz): 11.84941, 0.53927, 0.52246
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 97.53
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 2162.8841
Zero-point vibrational energy (Hartree): 0.152067
Internal energy at 0 K (Hartree): -310.639513
Internal energy at 298.15 K (Hartree): -310.629692
Enthalpy at 298.15 K (Hartree): -310.628747
Free energy at 298.15 K (Hartree): -310.675309
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1796.3116559631
Atomization energy at 298.15 K (kcal/mol): -1806.147859538
Atomization enthalpy at 298.15 K (kcal/mol): -1816.223771551
Atomization free energy at 298.15 K (kcal/mol): -1678.9022120271