Molecule SMILES: C#CC#CC#N
Rotational constants A, B, C (GHz): 0, 1.34015, 1.34015
Dipole moment mu (Debye): 4.5941
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 777.4112
Zero-point vibrational energy (Hartree): 0.036829
Internal energy at 0 K (Hartree): -245.711897
Internal energy at 298.15 K (Hartree): -245.706152
Enthalpy at 298.15 K (Hartree): -245.705208
Free energy at 298.15 K (Hartree): -245.733762
Heat capacity at 298.15 K (cal/mol K): 19.266
Atomization energy at 0 K (kcal/mol): -874.686677627
Atomization energy at 298.15 K (kcal/mol): -877.304645175
Atomization enthalpy at 298.15 K (kcal/mol): -880.85948366
Atomization free energy at 298.15 K (kcal/mol): -826.650863677