Molecule SMILES: CNC(=NCC#C)C#N
Rotational constants A, B, C (GHz): 2.13473, 1.09991, 0.78612
Dipole moment mu (Debye): 3.1041
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1437.3998
Zero-point vibrational energy (Hartree): 0.121745
Internal energy at 0 K (Hartree): -396.898851
Internal energy at 298.15 K (Hartree): -396.888618
Enthalpy at 298.15 K (Hartree): -396.887674
Free energy at 298.15 K (Hartree): -396.935119
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1609.388020025
Atomization energy at 298.15 K (kcal/mol): -1617.187329386
Atomization enthalpy at 298.15 K (kcal/mol): -1626.077249389
Atomization free energy at 298.15 K (kcal/mol): -1502.279763833