Molecule SMILES: c1cc2cncn2nc1
Rotational constants A, B, C (GHz): 4.08308, 1.74337, 1.22172
Dipole moment mu (Debye): 3.4826
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 929.519
Zero-point vibrational energy (Hartree): 0.105839
Internal energy at 0 K (Hartree): -395.779035
Internal energy at 298.15 K (Hartree): -395.773214
Enthalpy at 298.15 K (Hartree): -395.77227
Free energy at 298.15 K (Hartree): -395.80911
Heat capacity at 298.15 K (cal/mol K): 23.573
Atomization energy at 0 K (kcal/mol): -1534.5450215951
Atomization energy at 298.15 K (kcal/mol): -1543.3357951761
Atomization enthalpy at 298.15 K (kcal/mol): -1551.039723169
Atomization free energy at 298.15 K (kcal/mol): -1436.921563938