Molecule SMILES: Cn1ccc2c1CCN2
Rotational constants A, B, C (GHz): 3.09477, 1.56904, 1.06844
Dipole moment mu (Debye): 1.9895
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.1623
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1127.7115
Zero-point vibrational energy (Hartree): 0.162635
Internal energy at 0 K (Hartree): -382.093506
Internal energy at 298.15 K (Hartree): -382.085443
Enthalpy at 298.15 K (Hartree): -382.084499
Free energy at 298.15 K (Hartree): -382.126347
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1879.79733585
Atomization energy at 298.15 K (kcal/mol): -1891.6246254821
Atomization enthalpy at 298.15 K (kcal/mol): -1902.2935335
Atomization free energy at 298.15 K (kcal/mol): -1750.790270576