Molecule SMILES: C#CC(CCC#N)C#N
Rotational constants A, B, C (GHz): 2.72017, 0.86561, 0.68504
Dipole moment mu (Debye): 4.0022
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1539.7297
Zero-point vibrational energy (Hartree): 0.110903
Internal energy at 0 K (Hartree): -379.660489
Internal energy at 298.15 K (Hartree): -379.651059
Enthalpy at 298.15 K (Hartree): -379.650115
Free energy at 298.15 K (Hartree): -379.695703
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1608.760511025
Atomization energy at 298.15 K (kcal/mol): -1616.1757848781
Atomization enthalpy at 298.15 K (kcal/mol): -1624.472708876
Atomization free energy at 298.15 K (kcal/mol): -1507.9844481521