Molecule SMILES: NC1=NCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.84918, 1.24243, 1.11098
Dipole moment mu (Debye): 4.031
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1080.5037
Zero-point vibrational energy (Hartree): 0.114833
Internal energy at 0 K (Hartree): -412.993109
Internal energy at 298.15 K (Hartree): -412.98555
Enthalpy at 298.15 K (Hartree): -412.984606
Free energy at 298.15 K (Hartree): -413.024986
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1519.931592003
Atomization energy at 298.15 K (kcal/mol): -1528.519680177
Atomization enthalpy at 298.15 K (kcal/mol): -1536.816604175
Atomization free energy at 298.15 K (kcal/mol): -1416.445317759