Molecule SMILES: c1c2n(nc1N)C=CC2
Rotational constants A, B, C (GHz): 5.09622, 1.28785, 1.03603
Dipole moment mu (Debye): 1.9794
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1106.0112
Zero-point vibrational energy (Hartree): 0.127693
Internal energy at 0 K (Hartree): -396.958016
Internal energy at 298.15 K (Hartree): -396.950939
Enthalpy at 298.15 K (Hartree): -396.949995
Free energy at 298.15 K (Hartree): -396.98922
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1646.51459001
Atomization energy at 298.15 K (kcal/mol): -1656.294317775
Atomization enthalpy at 298.15 K (kcal/mol): -1665.184237778
Atomization free energy at 298.15 K (kcal/mol): -1536.228628242