Molecule SMILES: CNC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.36665, 0.7427, 0.6258
Dipole moment mu (Debye): 2.8296
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1712.7504
Zero-point vibrational energy (Hartree): 0.110482
Internal energy at 0 K (Hartree): -379.6056
Internal energy at 298.15 K (Hartree): -379.59586
Enthalpy at 298.15 K (Hartree): -379.594916
Free energy at 298.15 K (Hartree): -379.64088
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1574.317169524
Atomization energy at 298.15 K (kcal/mol): -1581.537915587
Atomization enthalpy at 298.15 K (kcal/mol): -1589.834839585
Atomization free energy at 298.15 K (kcal/mol): -1473.582522245