Molecule SMILES: CNC(C#N)C(C)C#C
Rotational constants A, B, C (GHz): 2.17936, 1.2674, 0.85271
Dipole moment mu (Debye): 3.2199
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1368.12
Zero-point vibrational energy (Hartree): 0.156943
Internal energy at 0 K (Hartree): -382.040013
Internal energy at 298.15 K (Hartree): -382.029483
Enthalpy at 298.15 K (Hartree): -382.028539
Free energy at 298.15 K (Hartree): -382.075779
Heat capacity at 298.15 K (cal/mol K): 37.417
Atomization energy at 0 K (kcal/mol): -1846.229996913
Atomization energy at 298.15 K (kcal/mol): -1856.5092218421
Atomization enthalpy at 298.15 K (kcal/mol): -1867.17812986
Atomization free energy at 298.15 K (kcal/mol): -1719.058395464