Molecule SMILES: NC(C#N)C(N)C1CC1
Rotational constants A, B, C (GHz): 2.91476, 0.96704, 0.9137
Dipole moment mu (Debye): 4.3187
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1378.6828
Zero-point vibrational energy (Hartree): 0.171416
Internal energy at 0 K (Hartree): -399.310308
Internal energy at 298.15 K (Hartree): -399.300419
Enthalpy at 298.15 K (Hartree): -399.299475
Free energy at 298.15 K (Hartree): -399.345311
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1866.89575081
Atomization energy at 298.15 K (kcal/mol): -1878.465134243
Atomization enthalpy at 298.15 K (kcal/mol): -1889.727038266
Atomization free energy at 298.15 K (kcal/mol): -1732.251772189