Molecule SMILES: NCC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.26886, 1.22169, 0.83928
Dipole moment mu (Debye): 5.7829
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1331.9103
Zero-point vibrational energy (Hartree): 0.136338
Internal energy at 0 K (Hartree): -414.194326
Internal energy at 298.15 K (Hartree): -414.184284
Enthalpy at 298.15 K (Hartree): -414.18334
Free energy at 298.15 K (Hartree): -414.229808
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1645.854450542
Atomization energy at 298.15 K (kcal/mol): -1654.661539357
Atomization enthalpy at 298.15 K (kcal/mol): -1664.144455365
Atomization free energy at 298.15 K (kcal/mol): -1531.259384471