Molecule SMILES: c1cn2c(n1)C=CC2
Rotational constants A, B, C (GHz): 5.19044, 2.24646, 1.58342
Dipole moment mu (Debye): 3.8467
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 756.0431
Zero-point vibrational energy (Hartree): 0.111306
Internal energy at 0 K (Hartree): -341.6312
Internal energy at 298.15 K (Hartree): -341.625619
Enthalpy at 298.15 K (Hartree): -341.624675
Free energy at 298.15 K (Hartree): -341.6607
Heat capacity at 298.15 K (cal/mol K): 22.203
Atomization energy at 0 K (kcal/mol): -1494.229450872
Atomization energy at 298.15 K (kcal/mol): -1503.170826613
Atomization enthalpy at 298.15 K (kcal/mol): -1510.875382115
Atomization free energy at 298.15 K (kcal/mol): -1398.9949199781