Molecule SMILES: Cn1ccnc1C#C
Rotational constants A, B, C (GHz): 3.71792, 2.01351, 1.31703
Dipole moment mu (Debye): 3.8688
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 881.1756
Zero-point vibrational energy (Hartree): 0.107777
Internal energy at 0 K (Hartree): -341.590874
Internal energy at 298.15 K (Hartree): -341.583455
Enthalpy at 298.15 K (Hartree): -341.58251
Free energy at 298.15 K (Hartree): -341.622809
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1468.924522938
Atomization energy at 298.15 K (kcal/mol): -1476.712537137
Atomization enthalpy at 298.15 K (kcal/mol): -1484.41646513
Atomization free energy at 298.15 K (kcal/mol): -1375.217976459