Molecule SMILES: NC(=N)C(N)(C#C)C#N
Rotational constants A, B, C (GHz): 1.85346, 1.62745, 1.25568
Dipole moment mu (Debye): 5.5573
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1078.9059
Zero-point vibrational energy (Hartree): 0.111145
Internal energy at 0 K (Hartree): -412.950464
Internal energy at 298.15 K (Hartree): -412.940872
Enthalpy at 298.15 K (Hartree): -412.939927
Free energy at 298.15 K (Hartree): -412.984664
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1493.171470698
Atomization energy at 298.15 K (kcal/mol): -1500.483833075
Atomization enthalpy at 298.15 K (kcal/mol): -1508.780129564
Atomization free energy at 298.15 K (kcal/mol): -1391.142899861