Molecule SMILES: NC1C(=N)N2CC12C#N
Rotational constants A, B, C (GHz): 2.93215, 1.34243, 1.10921
Dipole moment mu (Debye): 4.2974
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1089.0737
Zero-point vibrational energy (Hartree): 0.11359
Internal energy at 0 K (Hartree): -412.94589
Internal energy at 298.15 K (Hartree): -412.937871
Enthalpy at 298.15 K (Hartree): -412.936927
Free energy at 298.15 K (Hartree): -412.978467
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1490.301244532
Atomization energy at 298.15 K (kcal/mol): -1498.600678566
Atomization enthalpy at 298.15 K (kcal/mol): -1506.897602564
Atomization free energy at 298.15 K (kcal/mol): -1387.254226588