Molecule SMILES: c1cc-2c[nH]nnc2c1
Rotational constants A, B, C (GHz): 4.01322, 1.68877, 1.1886
Dipole moment mu (Debye): 4.0898
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 949.3204
Zero-point vibrational energy (Hartree): 0.104791
Internal energy at 0 K (Hartree): -395.736155
Internal energy at 298.15 K (Hartree): -395.730125
Enthalpy at 298.15 K (Hartree): -395.729181
Free energy at 298.15 K (Hartree): -395.766353
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1507.637435675
Atomization energy at 298.15 K (kcal/mol): -1516.297059875
Atomization enthalpy at 298.15 K (kcal/mol): -1524.000987868
Atomization free energy at 298.15 K (kcal/mol): -1410.091161625