Molecule SMILES: Cc1cc2c([nH]1)nc[nH]2
Rotational constants A, B, C (GHz): 5.20665, 1.2686, 1.02658
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1120.8786
Zero-point vibrational energy (Hartree): 0.127687
Internal energy at 0 K (Hartree): -396.986866
Internal energy at 298.15 K (Hartree): -396.979371
Enthalpy at 298.15 K (Hartree): -396.978427
Free energy at 298.15 K (Hartree): -397.018607
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1664.6182246601
Atomization energy at 298.15 K (kcal/mol): -1674.1356536631
Atomization enthalpy at 298.15 K (kcal/mol): -1683.025573666
Atomization free energy at 298.15 K (kcal/mol): -1554.669235225