Molecule SMILES: c1c(nncn1)C#N
Rotational constants A, B, C (GHz): 6.17146, 1.64381, 1.29806
Dipole moment mu (Debye): 3.4209
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 826.9826
Zero-point vibrational energy (Hartree): 0.062434
Internal energy at 0 K (Hartree): -372.512005
Internal energy at 298.15 K (Hartree): -372.506124
Enthalpy at 298.15 K (Hartree): -372.50518
Free energy at 298.15 K (Hartree): -372.542237
Heat capacity at 298.15 K (cal/mol K): 20.79
Atomization energy at 0 K (kcal/mol): -1122.567792843
Atomization energy at 298.15 K (kcal/mol): -1127.76544989
Atomization enthalpy at 298.15 K (kcal/mol): -1133.098021372
Atomization free energy at 298.15 K (kcal/mol): -1053.918308243