Molecule SMILES: c1cncc2c1cn[nH]2
Rotational constants A, B, C (GHz): 4.14343, 1.6413, 1.17561
Dipole moment mu (Debye): 0.896
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 953.4592
Zero-point vibrational energy (Hartree): 0.106501
Internal energy at 0 K (Hartree): -395.795748
Internal energy at 298.15 K (Hartree): -395.789802
Enthalpy at 298.15 K (Hartree): -395.788858
Free energy at 298.15 K (Hartree): -395.825915
Heat capacity at 298.15 K (cal/mol K): 23.937
Atomization energy at 0 K (kcal/mol): -1545.032579512
Atomization energy at 298.15 K (kcal/mol): -1553.744914468
Atomization enthalpy at 298.15 K (kcal/mol): -1561.448842461
Atomization free energy at 298.15 K (kcal/mol): -1447.466852683