Molecule SMILES: C#CC#CCC#N
Rotational constants A, B, C (GHz): 12.30541, 1.01248, 0.94092
Dipole moment mu (Debye): 3.5663
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1108.4508
Zero-point vibrational energy (Hartree): 0.065207
Internal energy at 0 K (Hartree): -284.993731
Internal energy at 298.15 K (Hartree): -284.986669
Enthalpy at 298.15 K (Hartree): -284.985725
Free energy at 298.15 K (Hartree): -285.025025
Heat capacity at 298.15 K (cal/mol K): 24.221
Atomization energy at 0 K (kcal/mol): -1147.3493782711
Atomization energy at 298.15 K (kcal/mol): -1151.8072022071
Atomization enthalpy at 298.15 K (kcal/mol): -1157.140401198
Atomization free energy at 298.15 K (kcal/mol): -1082.7322665051