Molecule SMILES: C#CCCC#CC#C
Rotational constants A, B, C (GHz): 20.00491, 0.61259, 0.59876
Dipole moment mu (Debye): 0.4545
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1736.0175
Zero-point vibrational energy (Hartree): 0.104008
Internal energy at 0 K (Hartree): -308.183094
Internal energy at 298.15 K (Hartree): -308.174273
Enthalpy at 298.15 K (Hartree): -308.173329
Free energy at 298.15 K (Hartree): -308.216781
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1510.58986552
Atomization energy at 298.15 K (kcal/mol): -1517.4993671191
Atomization enthalpy at 298.15 K (kcal/mol): -1525.203922621
Atomization free energy at 298.15 K (kcal/mol): -1418.5989286471