Molecule SMILES: NC1C(NC1=N)C#N
Rotational constants A, B, C (GHz): 3.85425, 1.49362, 1.16115
Dipole moment mu (Debye): 3.5163
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 981.6638
Zero-point vibrational energy (Hartree): 0.108236
Internal energy at 0 K (Hartree): -374.894672
Internal energy at 298.15 K (Hartree): -374.88677
Enthalpy at 298.15 K (Hartree): -374.885826
Free energy at 298.15 K (Hartree): -374.927222
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1362.009539518
Atomization energy at 298.15 K (kcal/mol): -1369.493211852
Atomization enthalpy at 298.15 K (kcal/mol): -1377.197767354
Atomization free energy at 298.15 K (kcal/mol): -1268.072697236