Molecule SMILES: NC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 4.79688, 0.92677, 0.80113
Dipole moment mu (Debye): 4.3702
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1321.5223
Zero-point vibrational energy (Hartree): 0.082526
Internal energy at 0 K (Hartree): -340.323028
Internal energy at 298.15 K (Hartree): -340.314673
Enthalpy at 298.15 K (Hartree): -340.313729
Free energy at 298.15 K (Hartree): -340.356209
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1301.191367238
Atomization energy at 298.15 K (kcal/mol): -1306.614927525
Atomization enthalpy at 298.15 K (kcal/mol): -1313.133491017
Atomization free energy at 298.15 K (kcal/mol): -1221.637658745