Molecule SMILES: Cn1cc(nc1)CC#C
Rotational constants A, B, C (GHz): 3.75805, 1.02123, 0.81109
Dipole moment mu (Debye): 3.5935
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1379.0973
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -380.876444
Internal energy at 298.15 K (Hartree): -380.867545
Enthalpy at 298.15 K (Hartree): -380.866601
Free energy at 298.15 K (Hartree): -380.910964
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1743.931597206
Atomization energy at 298.15 K (kcal/mol): -1753.457183826
Atomization enthalpy at 298.15 K (kcal/mol): -1762.940099834
Atomization free energy at 298.15 K (kcal/mol): -1629.349081315