Molecule SMILES: c1ccn2ccnc2c1
Rotational constants A, B, C (GHz): 4.00789, 1.73106, 1.20891
Dipole moment mu (Debye): 3.2118
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 954.2309
Zero-point vibrational energy (Hartree): 0.117737
Internal energy at 0 K (Hartree): -379.757144
Internal energy at 298.15 K (Hartree): -379.751207
Enthalpy at 298.15 K (Hartree): -379.750263
Free energy at 298.15 K (Hartree): -379.787235
Heat capacity at 298.15 K (cal/mol K): 24.584
Atomization energy at 0 K (kcal/mol): -1669.41239342
Atomization energy at 298.15 K (kcal/mol): -1679.0195562101
Atomization enthalpy at 298.15 K (kcal/mol): -1687.316480208
Atomization free energy at 298.15 K (kcal/mol): -1565.42160194