Molecule SMILES: c1cc2c(nc1)C=CC2
Rotational constants A, B, C (GHz): 3.83238, 1.63995, 1.15664
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1008.3244
Zero-point vibrational energy (Hartree): 0.128588
Internal energy at 0 K (Hartree): -363.695294
Internal energy at 298.15 K (Hartree): -363.689073
Enthalpy at 298.15 K (Hartree): -363.688129
Free energy at 298.15 K (Hartree): -363.725663
Heat capacity at 298.15 K (cal/mol K): 25.628
Atomization energy at 0 K (kcal/mol): -1779.205133114
Atomization energy at 298.15 K (kcal/mol): -1789.5232636011
Atomization enthalpy at 298.15 K (kcal/mol): -1798.413183604
Atomization free energy at 298.15 K (kcal/mol): -1669.011415169