Molecule SMILES: NC(=NCC1CN1)C#N
Rotational constants A, B, C (GHz): 5.01055, 0.84524, 0.74851
Dipole moment mu (Debye): 4.9511
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1457.6572
Zero-point vibrational energy (Hartree): 0.136756
Internal energy at 0 K (Hartree): -414.163542
Internal energy at 298.15 K (Hartree): -414.154548
Enthalpy at 298.15 K (Hartree): -414.153604
Free energy at 298.15 K (Hartree): -414.197735
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1626.537213486
Atomization energy at 298.15 K (kcal/mol): -1636.001931733
Atomization enthalpy at 298.15 K (kcal/mol): -1645.484847741
Atomization free energy at 298.15 K (kcal/mol): -1511.133288314