Molecule SMILES: Cc1cc2c([nH]1)[nH]cn2
Rotational constants A, B, C (GHz): 5.20099, 1.26319, 1.02283
Dipole moment mu (Debye): 5.0885
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1124.4214
Zero-point vibrational energy (Hartree): 0.126866
Internal energy at 0 K (Hartree): -396.977191
Internal energy at 298.15 K (Hartree): -396.969302
Enthalpy at 298.15 K (Hartree): -396.968357
Free energy at 298.15 K (Hartree): -397.009489
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1658.547075085
Atomization energy at 298.15 K (kcal/mol): -1667.8172655421
Atomization enthalpy at 298.15 K (kcal/mol): -1676.706558036
Atomization free energy at 298.15 K (kcal/mol): -1548.947608163