Molecule SMILES: N#CC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.23457, 1.6786, 1.24444
Dipole moment mu (Debye): 6.878
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1000.5134
Zero-point vibrational energy (Hartree): 0.090609
Internal energy at 0 K (Hartree): -411.804867
Internal energy at 298.15 K (Hartree): -411.797054
Enthalpy at 298.15 K (Hartree): -411.796109
Free energy at 298.15 K (Hartree): -411.837606
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1402.150662739
Atomization energy at 298.15 K (kcal/mol): -1408.802258139
Atomization enthalpy at 298.15 K (kcal/mol): -1415.912562618
Atomization free energy at 298.15 K (kcal/mol): -1312.576263025