Molecule SMILES: c1cc2ncccn2c1
Rotational constants A, B, C (GHz): 3.9946, 1.74661, 1.21525
Dipole moment mu (Debye): 2.899
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 951.5405
Zero-point vibrational energy (Hartree): 0.117104
Internal energy at 0 K (Hartree): -379.744655
Internal energy at 298.15 K (Hartree): -379.738642
Enthalpy at 298.15 K (Hartree): -379.737698
Free energy at 298.15 K (Hartree): -379.774792
Heat capacity at 298.15 K (cal/mol K): 24.966
Atomization energy at 0 K (kcal/mol): -1661.5754335191
Atomization energy at 298.15 K (kcal/mol): -1671.1349056251
Atomization enthalpy at 298.15 K (kcal/mol): -1679.431829623
Atomization free energy at 298.15 K (kcal/mol): -1557.613507453