Molecule SMILES: c1conc-2ncnc12
Rotational constants A, B, C (GHz): 4.0356, 1.78362, 1.23693
Dipole moment mu (Debye): 3.8413
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 890.5721
Zero-point vibrational energy (Hartree): 0.081001
Internal energy at 0 K (Hartree): -431.66392
Internal energy at 298.15 K (Hartree): -431.65828
Enthalpy at 298.15 K (Hartree): -431.657335
Free energy at 298.15 K (Hartree): -431.693905
Heat capacity at 298.15 K (cal/mol K): 22.202
Atomization energy at 0 K (kcal/mol): -1325.9760902111
Atomization energy at 298.15 K (kcal/mol): -1333.102709924
Atomization enthalpy at 298.15 K (kcal/mol): -1339.620018398
Atomization free energy at 298.15 K (kcal/mol): -1241.411094844