Molecule SMILES: CNC(C#N)C#CC
Rotational constants A, B, C (GHz): 3.33905, 1.11045, 0.86881
Dipole moment mu (Debye): 3.2729
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1327.962
Zero-point vibrational energy (Hartree): 0.128718
Internal energy at 0 K (Hartree): -342.755891
Internal energy at 298.15 K (Hartree): -342.746214
Enthalpy at 298.15 K (Hartree): -342.74527
Free energy at 298.15 K (Hartree): -342.79264
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1572.131555677
Atomization energy at 298.15 K (kcal/mol): -1580.279760042
Atomization enthalpy at 298.15 K (kcal/mol): -1589.170307554
Atomization free energy at 298.15 K (kcal/mol): -1468.074875752