Molecule SMILES: c1cnn2ccnc2n1
Rotational constants A, B, C (GHz): 4.07279, 1.85924, 1.27651
Dipole moment mu (Debye): 2.9972
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 886.0908
Zero-point vibrational energy (Hartree): 0.093874
Internal energy at 0 K (Hartree): -411.828258
Internal energy at 298.15 K (Hartree): -411.82265
Enthalpy at 298.15 K (Hartree): -411.821706
Free energy at 298.15 K (Hartree): -411.858152
Heat capacity at 298.15 K (cal/mol K): 22.528
Atomization energy at 0 K (kcal/mol): -1416.828725758
Atomization energy at 298.15 K (kcal/mol): -1424.863978503
Atomization enthalpy at 298.15 K (kcal/mol): -1431.974910491
Atomization free energy at 298.15 K (kcal/mol): -1325.469062939