Molecule SMILES: CN1N=CC(N)=CC1=N
Rotational constants A, B, C (GHz): 3.30456, 1.3808, 0.98048
Dipole moment mu (Debye): 4.0861
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1171.4023
Zero-point vibrational energy (Hartree): 0.138096
Internal energy at 0 K (Hartree): -414.205749
Internal energy at 298.15 K (Hartree): -414.19748
Enthalpy at 298.15 K (Hartree): -414.196535
Free energy at 298.15 K (Hartree): -414.238236
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1653.022485849
Atomization energy at 298.15 K (kcal/mol): -1662.942148121
Atomization enthalpy at 298.15 K (kcal/mol): -1672.42443662
Atomization free energy at 298.15 K (kcal/mol): -1536.548030323