Molecule SMILES: C(c1nc(no1)C#N)N
Rotational constants A, B, C (GHz): 5.20504, 0.92741, 0.83774
Dipole moment mu (Debye): 5.7528
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1307.3279
Zero-point vibrational energy (Hartree): 0.090469
Internal energy at 0 K (Hartree): -448.922028
Internal energy at 298.15 K (Hartree): -448.914046
Enthalpy at 298.15 K (Hartree): -448.913102
Free energy at 298.15 K (Hartree): -448.955938
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1338.994391925
Atomization energy at 298.15 K (kcal/mol): -1345.539310795
Atomization enthalpy at 298.15 K (kcal/mol): -1352.650242783
Atomization free energy at 298.15 K (kcal/mol): -1249.898781578