Molecule SMILES: C#CC#N
Rotational constants A, B, C (GHz): 0, 4.5793222, 4.5793222
Dipole moment mu (Debye): 3.792
Isotropic polarizability alpha (Bohr^3): 32.66
HOMO energy (Hartree): -0.3102
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 260.1896
Zero-point vibrational energy (Hartree): 0.027259
Internal energy at 0 K (Hartree): -169.557758
Internal energy at 298.15 K (Hartree): -169.553764
Enthalpy at 298.15 K (Hartree): -169.55282
Free energy at 298.15 K (Hartree): -169.581024
Heat capacity at 298.15 K (cal/mol K): 12.93
Atomization energy at 0 K (kcal/mol): -585.659169772
Atomization energy at 298.15 K (kcal/mol): -587.597545073
Atomization enthalpy at 298.15 K (kcal/mol): -589.967646566
Atomization free energy at 298.15 K (kcal/mol): -556.756732741