Molecule SMILES: c1c2cncnc2c[nH]1
Rotational constants A, B, C (GHz): 4.10075, 1.67571, 1.1896
Dipole moment mu (Debye): 5.1695
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 946.1393
Zero-point vibrational energy (Hartree): 0.106366
Internal energy at 0 K (Hartree): -395.798794
Internal energy at 298.15 K (Hartree): -395.792874
Enthalpy at 298.15 K (Hartree): -395.79193
Free energy at 298.15 K (Hartree): -395.82892
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1546.943971926
Atomization energy at 298.15 K (kcal/mol): -1555.672622116
Atomization enthalpy at 298.15 K (kcal/mol): -1563.376550109
Atomization free energy at 298.15 K (kcal/mol): -1449.352517228