Molecule SMILES: C#CCCC#C
Rotational constants A, B, C (GHz): 25.04915, 1.45902, 1.40244
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 57.87
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 799.7895
Zero-point vibrational energy (Hartree): 0.093925
Internal energy at 0 K (Hartree): -232.030352
Internal energy at 298.15 K (Hartree): -232.023466
Enthalpy at 298.15 K (Hartree): -232.022522
Free energy at 298.15 K (Hartree): -232.06066
Heat capacity at 298.15 K (cal/mol K): 24.211
Atomization energy at 0 K (kcal/mol): -1222.438987738
Atomization energy at 298.15 K (kcal/mol): -1228.784358746
Atomization enthalpy at 298.15 K (kcal/mol): -1235.304177256
Atomization free energy at 298.15 K (kcal/mol): -1146.581934764