Molecule SMILES: CNC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.329, 0.74108, 0.62311
Dipole moment mu (Debye): 4.4954
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1683.8538
Zero-point vibrational energy (Hartree): 0.100206
Internal energy at 0 K (Hartree): -395.702815
Internal energy at 298.15 K (Hartree): -395.693428
Enthalpy at 298.15 K (Hartree): -395.692484
Free energy at 298.15 K (Hartree): -395.737994
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1486.716285615
Atomization energy at 298.15 K (kcal/mol): -1493.269362102
Atomization enthalpy at 298.15 K (kcal/mol): -1500.973290095
Atomization free energy at 298.15 K (kcal/mol): -1392.295633894