Molecule SMILES: NC1CNC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.95173, 1.71361, 1.1983
Dipole moment mu (Debye): 3.7724
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1061.9844
Zero-point vibrational energy (Hartree): 0.113421
Internal energy at 0 K (Hartree): -412.972155
Internal energy at 298.15 K (Hartree): -412.963483
Enthalpy at 298.15 K (Hartree): -412.962539
Free energy at 298.15 K (Hartree): -413.005726
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1506.782768417
Atomization energy at 298.15 K (kcal/mol): -1514.672439074
Atomization enthalpy at 298.15 K (kcal/mol): -1522.969363072
Atomization free energy at 298.15 K (kcal/mol): -1404.359494419