Molecule SMILES: CN1N=CC(N)=NC1=N
Rotational constants A, B, C (GHz): 3.32211, 1.45622, 1.01919
Dipole moment mu (Debye): 4.1325
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1121.0729
Zero-point vibrational energy (Hartree): 0.126409
Internal energy at 0 K (Hartree): -430.270026
Internal energy at 298.15 K (Hartree): -430.261834
Enthalpy at 298.15 K (Hartree): -430.26089
Free energy at 298.15 K (Hartree): -430.302611
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1544.752710498
Atomization energy at 298.15 K (kcal/mol): -1553.83151071
Atomization enthalpy at 298.15 K (kcal/mol): -1562.721430713
Atomization free energy at 298.15 K (kcal/mol): -1434.717124821