Molecule SMILES: c1cc-2cnc[nH]c2c1
Rotational constants A, B, C (GHz): 3.9808, 1.66558, 1.17426
Dipole moment mu (Debye): 2.8599
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 973.5449
Zero-point vibrational energy (Hartree): 0.117703
Internal energy at 0 K (Hartree): -379.734238
Internal energy at 298.15 K (Hartree): -379.728141
Enthalpy at 298.15 K (Hartree): -379.727197
Free energy at 298.15 K (Hartree): -379.76446
Heat capacity at 298.15 K (cal/mol K): 25.198
Atomization energy at 0 K (kcal/mol): -1655.038672266
Atomization energy at 298.15 K (kcal/mol): -1664.545433616
Atomization enthalpy at 298.15 K (kcal/mol): -1672.842357614
Atomization free energy at 298.15 K (kcal/mol): -1551.130084465