Molecule SMILES: CC(N)(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.0671, 0.81671, 0.74471
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1499.2281
Zero-point vibrational energy (Hartree): 0.099756
Internal energy at 0 K (Hartree): -395.714087
Internal energy at 298.15 K (Hartree): -395.704657
Enthalpy at 298.15 K (Hartree): -395.703713
Free energy at 298.15 K (Hartree): -395.74866
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1493.789567063
Atomization energy at 298.15 K (kcal/mol): -1500.315660663
Atomization enthalpy at 298.15 K (kcal/mol): -1508.019588656
Atomization free energy at 298.15 K (kcal/mol): -1398.988644888