Molecule SMILES: NCC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 2.72476, 1.49539, 0.97597
Dipole moment mu (Debye): 2.4358
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1151.4205
Zero-point vibrational energy (Hartree): 0.126987
Internal energy at 0 K (Hartree): -430.245451
Internal energy at 298.15 K (Hartree): -430.237273
Enthalpy at 298.15 K (Hartree): -430.236329
Free energy at 298.15 K (Hartree): -430.27879
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1529.331676823
Atomization energy at 298.15 K (kcal/mol): -1538.419262161
Atomization enthalpy at 298.15 K (kcal/mol): -1547.309182164
Atomization free energy at 298.15 K (kcal/mol): -1419.769232932