Molecule SMILES: CNC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.15405, 1.36676, 0.99418
Dipole moment mu (Debye): 4.0118
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1138.4753
Zero-point vibrational energy (Hartree): 0.128896
Internal energy at 0 K (Hartree): -342.750122
Internal energy at 298.15 K (Hartree): -342.7411
Enthalpy at 298.15 K (Hartree): -342.740155
Free energy at 298.15 K (Hartree): -342.783967
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1568.511456256
Atomization energy at 298.15 K (kcal/mol): -1577.0706790161
Atomization enthalpy at 298.15 K (kcal/mol): -1585.960599019
Atomization free energy at 298.15 K (kcal/mol): -1462.632490195