Molecule SMILES: NC(C#N)C1NC1C#N
Rotational constants A, B, C (GHz): 2.22081, 1.31862, 0.96968
Dipole moment mu (Debye): 5.4117
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1201.2553
Zero-point vibrational energy (Hartree): 0.113147
Internal energy at 0 K (Hartree): -412.968817
Internal energy at 298.15 K (Hartree): -412.95989
Enthalpy at 298.15 K (Hartree): -412.958946
Free energy at 298.15 K (Hartree): -413.00323
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1504.688143375
Atomization energy at 298.15 K (kcal/mol): -1512.417799237
Atomization enthalpy at 298.15 K (kcal/mol): -1520.714723235
Atomization free energy at 298.15 K (kcal/mol): -1402.793231955