Molecule SMILES: c1c[nH]c2c1[nH]nc2
Rotational constants A, B, C (GHz): 5.46592, 2.17714, 1.55698
Dipole moment mu (Debye): 2.6588
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 744.0731
Zero-point vibrational energy (Hartree): 0.100352
Internal energy at 0 K (Hartree): -357.670079
Internal energy at 298.15 K (Hartree): -357.664327
Enthalpy at 298.15 K (Hartree): -357.663383
Free energy at 298.15 K (Hartree): -357.69956
Heat capacity at 298.15 K (cal/mol K): 22.859
Atomization energy at 0 K (kcal/mol): -1370.022201939
Atomization energy at 298.15 K (kcal/mol): -1377.9670933881
Atomization enthalpy at 298.15 K (kcal/mol): -1385.078652885
Atomization free energy at 298.15 K (kcal/mol): -1281.153122341