Molecule SMILES: CNC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.34298, 1.33854, 1.058
Dipole moment mu (Debye): 4.5038
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1101.482
Zero-point vibrational energy (Hartree): 0.12909
Internal energy at 0 K (Hartree): -342.748953
Internal energy at 298.15 K (Hartree): -342.739896
Enthalpy at 298.15 K (Hartree): -342.738952
Free energy at 298.15 K (Hartree): -342.783029
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1567.777898235
Atomization energy at 298.15 K (kcal/mol): -1576.31515818
Atomization enthalpy at 298.15 K (kcal/mol): -1585.205705692
Atomization free energy at 298.15 K (kcal/mol): -1462.043886753