Molecule SMILES: N=CN1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.00187, 1.6385, 1.27399
Dipole moment mu (Debye): 4.8712
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1021.5824
Zero-point vibrational energy (Hartree): 0.088838
Internal energy at 0 K (Hartree): -411.7668
Internal energy at 298.15 K (Hartree): -411.758474
Enthalpy at 298.15 K (Hartree): -411.75753
Free energy at 298.15 K (Hartree): -411.800285
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1378.263277636
Atomization energy at 298.15 K (kcal/mol): -1384.592960919
Atomization enthalpy at 298.15 K (kcal/mol): -1391.703892907
Atomization free energy at 298.15 K (kcal/mol): -1289.156999636