Molecule SMILES: CC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 3.38532, 2.37537, 1.40784
Dipole moment mu (Debye): 1.3394
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 831.1987
Zero-point vibrational energy (Hartree): 0.109275
Internal energy at 0 K (Hartree): -374.915104
Internal energy at 298.15 K (Hartree): -374.908248
Enthalpy at 298.15 K (Hartree): -374.907304
Free energy at 298.15 K (Hartree): -374.946119
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1374.830803406
Atomization energy at 298.15 K (kcal/mol): -1382.970850154
Atomization enthalpy at 298.15 K (kcal/mol): -1390.675405656
Atomization free energy at 298.15 K (kcal/mol): -1279.930734809