Molecule SMILES: CN1N=NC=CC1=N
Rotational constants A, B, C (GHz): 3.48607, 2.42749, 1.44384
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 814.0941
Zero-point vibrational energy (Hartree): 0.109048
Internal energy at 0 K (Hartree): -374.883417
Internal energy at 298.15 K (Hartree): -374.876713
Enthalpy at 298.15 K (Hartree): -374.875768
Free energy at 298.15 K (Hartree): -374.914211
Heat capacity at 298.15 K (cal/mol K): 25.106
Atomization energy at 0 K (kcal/mol): -1354.946925723
Atomization energy at 298.15 K (kcal/mol): -1363.182353839
Atomization enthalpy at 298.15 K (kcal/mol): -1370.886281832
Atomization free energy at 298.15 K (kcal/mol): -1259.908177637