Molecule SMILES: c1c[nH]cc-2ccnc12
Rotational constants A, B, C (GHz): 3.95332, 1.66706, 1.1726
Dipole moment mu (Debye): 5.9683
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 974.6018
Zero-point vibrational energy (Hartree): 0.118156
Internal energy at 0 K (Hartree): -379.74297
Internal energy at 298.15 K (Hartree): -379.736926
Enthalpy at 298.15 K (Hartree): -379.735982
Free energy at 298.15 K (Hartree): -379.773133
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1660.518080854
Atomization energy at 298.15 K (kcal/mol): -1670.058100181
Atomization enthalpy at 298.15 K (kcal/mol): -1678.355024179
Atomization free energy at 298.15 K (kcal/mol): -1556.572470022