Molecule SMILES: [N-]1[NH+]=CN=C2N=CN=C12
Rotational constants A, B, C (GHz): 4.05394, 1.85427, 1.27231
Dipole moment mu (Debye): 5.0586
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0897
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 870.1678
Zero-point vibrational energy (Hartree): 0.083174
Internal energy at 0 K (Hartree): -427.878668
Internal energy at 298.15 K (Hartree): -427.873174
Enthalpy at 298.15 K (Hartree): -427.87223
Free energy at 298.15 K (Hartree): -427.908515
Heat capacity at 298.15 K (cal/mol K): 21.628
Atomization energy at 0 K (kcal/mol): -1299.857283104
Atomization energy at 298.15 K (kcal/mol): -1307.074891622
Atomization enthalpy at 298.15 K (kcal/mol): -1313.592827605
Atomization free energy at 298.15 K (kcal/mol): -1214.845501329