Molecule SMILES: c1c(c(ncn1)C#N)N
Rotational constants A, B, C (GHz): 3.12108, 1.56175, 1.04142
Dipole moment mu (Debye): 4.279
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1041.2773
Zero-point vibrational energy (Hartree): 0.091855
Internal energy at 0 K (Hartree): -411.853017
Internal energy at 298.15 K (Hartree): -411.845698
Enthalpy at 298.15 K (Hartree): -411.844753
Free energy at 298.15 K (Hartree): -411.884785
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1432.365221089
Atomization energy at 298.15 K (kcal/mol): -1439.326805935
Atomization enthalpy at 298.15 K (kcal/mol): -1446.437110414
Atomization free energy at 298.15 K (kcal/mol): -1342.181510136