Molecule SMILES: CC(N=C(N)C#C)C#N
Rotational constants A, B, C (GHz): 3.23052, 0.88727, 0.7752
Dipole moment mu (Debye): 6.2978
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1456.9842
Zero-point vibrational energy (Hartree): 0.121802
Internal energy at 0 K (Hartree): -396.906743
Internal energy at 298.15 K (Hartree): -396.896888
Enthalpy at 298.15 K (Hartree): -396.895944
Free energy at 298.15 K (Hartree): -396.941753
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1614.340321053
Atomization energy at 298.15 K (kcal/mol): -1622.376828816
Atomization enthalpy at 298.15 K (kcal/mol): -1631.266748819
Atomization free energy at 298.15 K (kcal/mol): -1506.442658539