Molecule SMILES: NC1(CNC1C#N)C#N
Rotational constants A, B, C (GHz): 2.43181, 1.35015, 1.13295
Dipole moment mu (Debye): 3.5216
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1102.6901
Zero-point vibrational energy (Hartree): 0.113411
Internal energy at 0 K (Hartree): -412.972455
Internal energy at 298.15 K (Hartree): -412.963822
Enthalpy at 298.15 K (Hartree): -412.962877
Free energy at 298.15 K (Hartree): -413.005866
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1506.971021117
Atomization energy at 298.15 K (kcal/mol): -1514.885164625
Atomization enthalpy at 298.15 K (kcal/mol): -1523.181461114
Atomization free energy at 298.15 K (kcal/mol): -1404.447345679