Molecule SMILES: C1C2C=CC3=C2N1C=C3
Rotational constants A, B, C (GHz): 3.25856, 2.27388, 1.50884
Dipole moment mu (Debye): 1.8209
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 843.4961
Zero-point vibrational energy (Hartree): 0.127975
Internal energy at 0 K (Hartree): -363.565907
Internal energy at 298.15 K (Hartree): -363.559983
Enthalpy at 298.15 K (Hartree): -363.559039
Free energy at 298.15 K (Hartree): -363.595798
Heat capacity at 298.15 K (cal/mol K): 25.134
Atomization energy at 0 K (kcal/mol): -1698.013626131
Atomization energy at 298.15 K (kcal/mol): -1708.5181267911
Atomization enthalpy at 298.15 K (kcal/mol): -1717.408046794
Atomization free energy at 298.15 K (kcal/mol): -1587.5199588841