Molecule SMILES: c1c2n(nn1)C=CC2
Rotational constants A, B, C (GHz): 5.37795, 2.22614, 1.58985
Dipole moment mu (Debye): 5.0975
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 739.0266
Zero-point vibrational energy (Hartree): 0.098969
Internal energy at 0 K (Hartree): -357.645796
Internal energy at 298.15 K (Hartree): -357.640366
Enthalpy at 298.15 K (Hartree): -357.639422
Free energy at 298.15 K (Hartree): -357.675196
Heat capacity at 298.15 K (cal/mol K): 21.301
Atomization energy at 0 K (kcal/mol): -1354.784400892
Atomization energy at 298.15 K (kcal/mol): -1362.931350239
Atomization enthalpy at 298.15 K (kcal/mol): -1370.042909736
Atomization free energy at 298.15 K (kcal/mol): -1265.8644930651