Molecule SMILES: c1cc2cc[nH]c2nc1
Rotational constants A, B, C (GHz): 3.94614, 1.7044, 1.19029
Dipole moment mu (Debye): 1.6253
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 965.5423
Zero-point vibrational energy (Hartree): 0.118072
Internal energy at 0 K (Hartree): -379.768592
Internal energy at 298.15 K (Hartree): -379.762535
Enthalpy at 298.15 K (Hartree): -379.761591
Free energy at 298.15 K (Hartree): -379.798738
Heat capacity at 298.15 K (cal/mol K): 25.115
Atomization energy at 0 K (kcal/mol): -1676.596116452
Atomization energy at 298.15 K (kcal/mol): -1686.1279781621
Atomization enthalpy at 298.15 K (kcal/mol): -1694.42490216
Atomization free energy at 298.15 K (kcal/mol): -1572.639837967