Molecule SMILES: NC(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 3.81541, 1.30393, 1.1948
Dipole moment mu (Debye): 5.4406
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1025.0949
Zero-point vibrational energy (Hartree): 0.118201
Internal energy at 0 K (Hartree): -358.799705
Internal energy at 298.15 K (Hartree): -358.790655
Enthalpy at 298.15 K (Hartree): -358.789711
Free energy at 298.15 K (Hartree): -358.833329
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1451.021063659
Atomization energy at 298.15 K (kcal/mol): -1458.6735359141
Atomization enthalpy at 298.15 K (kcal/mol): -1466.971087421
Atomization free energy at 298.15 K (kcal/mol): -1351.380792076