Molecule SMILES: CNC(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 2.17693, 1.27182, 0.85887
Dipole moment mu (Debye): 3.1069
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1341.5874
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -398.08307
Internal energy at 298.15 K (Hartree): -398.072781
Enthalpy at 298.15 K (Hartree): -398.071837
Free energy at 298.15 K (Hartree): -398.118491
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1724.644480582
Atomization energy at 298.15 K (kcal/mol): -1734.1857549271
Atomization enthalpy at 298.15 K (kcal/mol): -1744.26166694
Atomization free energy at 298.15 K (kcal/mol): -1603.633762495