Molecule SMILES: c1ccn2cccc2c1
Rotational constants A, B, C (GHz): 3.95677, 1.68428, 1.1814
Dipole moment mu (Debye): 1.0945
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 987.7576
Zero-point vibrational energy (Hartree): 0.128932
Internal energy at 0 K (Hartree): -363.695659
Internal energy at 298.15 K (Hartree): -363.689482
Enthalpy at 298.15 K (Hartree): -363.688538
Free energy at 298.15 K (Hartree): -363.725892
Heat capacity at 298.15 K (cal/mol K): 26.016
Atomization energy at 0 K (kcal/mol): -1779.434173899
Atomization energy at 298.15 K (kcal/mol): -1789.779914782
Atomization enthalpy at 298.15 K (kcal/mol): -1798.669834785
Atomization free energy at 298.15 K (kcal/mol): -1669.15511473