Molecule SMILES: CCC#CC#C
Rotational constants A, B, C (GHz): 21.91055, 1.33512, 1.27835
Dipole moment mu (Debye): 1.2338
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 897.8437
Zero-point vibrational energy (Hartree): 0.094569
Internal energy at 0 K (Hartree): -232.050342
Internal energy at 298.15 K (Hartree): -232.043419
Enthalpy at 298.15 K (Hartree): -232.042475
Free energy at 298.15 K (Hartree): -232.080639
Heat capacity at 298.15 K (cal/mol K): 24.101
Atomization energy at 0 K (kcal/mol): -1234.982892648
Atomization energy at 298.15 K (kcal/mol): -1241.305045823
Atomization enthalpy at 298.15 K (kcal/mol): -1247.824864333
Atomization free energy at 298.15 K (kcal/mol): -1159.118937075