Molecule SMILES: NC(C#N)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.35616, 1.12511, 1.04105
Dipole moment mu (Debye): 5.2558
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1150.1217
Zero-point vibrational energy (Hartree): 0.103466
Internal energy at 0 K (Hartree): -429.044826
Internal energy at 298.15 K (Hartree): -429.036922
Enthalpy at 298.15 K (Hartree): -429.035978
Free energy at 298.15 K (Hartree): -429.078294
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1403.780303612
Atomization energy at 298.15 K (kcal/mol): -1411.262720928
Atomization enthalpy at 298.15 K (kcal/mol): -1418.966648921
Atomization free energy at 298.15 K (kcal/mol): -1307.669770154