Molecule SMILES: c1cc2c(cn[nH]2)nc1
Rotational constants A, B, C (GHz): 4.03751, 1.69638, 1.1945
Dipole moment mu (Debye): 3.4051
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 944.6438
Zero-point vibrational energy (Hartree): 0.106401
Internal energy at 0 K (Hartree): -395.797045
Internal energy at 298.15 K (Hartree): -395.791112
Enthalpy at 298.15 K (Hartree): -395.790168
Free energy at 298.15 K (Hartree): -395.827169
Heat capacity at 298.15 K (cal/mol K): 24.012
Atomization energy at 0 K (kcal/mol): -1545.846458685
Atomization energy at 298.15 K (kcal/mol): -1554.566951258
Atomization enthalpy at 298.15 K (kcal/mol): -1562.270879251
Atomization free energy at 298.15 K (kcal/mol): -1448.253748969