Molecule SMILES: CN1N=C(N)N=CC1=N
Rotational constants A, B, C (GHz): 3.22198, 1.46954, 1.01664
Dipole moment mu (Debye): 2.0981
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1272
Electronic spatial extent r2 (Bohr^2): 1121.9833
Zero-point vibrational energy (Hartree): 0.126094
Internal energy at 0 K (Hartree): -430.256357
Internal energy at 298.15 K (Hartree): -430.248131
Enthalpy at 298.15 K (Hartree): -430.247187
Free energy at 298.15 K (Hartree): -430.289112
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1536.175289977
Atomization energy at 298.15 K (kcal/mol): -1545.232754883
Atomization enthalpy at 298.15 K (kcal/mol): -1554.122674886
Atomization free energy at 298.15 K (kcal/mol): -1426.24638083