Molecule SMILES: CC#CCC#N
Rotational constants A, B, C (GHz): 12.89478, 1.51089, 1.37546
Dipole moment mu (Debye): 4.0685
Isotropic polarizability alpha (Bohr^3): 54.4
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 822.8323
Zero-point vibrational energy (Hartree): 0.083392
Internal energy at 0 K (Hartree): -248.143861
Internal energy at 298.15 K (Hartree): -248.136834
Enthalpy at 298.15 K (Hartree): -248.13589
Free energy at 298.15 K (Hartree): -248.176127
Heat capacity at 298.15 K (cal/mol K): 22.357
Atomization energy at 0 K (kcal/mol): -1145.062735475
Atomization energy at 298.15 K (kcal/mol): -1150.430447461
Atomization enthalpy at 298.15 K (kcal/mol): -1156.357269966
Atomization free energy at 298.15 K (kcal/mol): -1076.81171909