Molecule SMILES: CN1C=NC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.20647, 1.48403, 1.02124
Dipole moment mu (Debye): 3.4962
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1121.3404
Zero-point vibrational energy (Hartree): 0.126684
Internal energy at 0 K (Hartree): -430.270694
Internal energy at 298.15 K (Hartree): -430.262411
Enthalpy at 298.15 K (Hartree): -430.261467
Free energy at 298.15 K (Hartree): -430.303522
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1545.17188651
Atomization energy at 298.15 K (kcal/mol): -1554.193583403
Atomization enthalpy at 298.15 K (kcal/mol): -1563.083503406
Atomization free energy at 298.15 K (kcal/mol): -1435.28878552