Molecule SMILES: C#CCc1ccncc1
Rotational constants A, B, C (GHz): 4.54156, 1.04095, 0.85123
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1288.8435
Zero-point vibrational energy (Hartree): 0.125501
Internal energy at 0 K (Hartree): -363.637868
Internal energy at 298.15 K (Hartree): -363.630043
Enthalpy at 298.15 K (Hartree): -363.629099
Free energy at 298.15 K (Hartree): -363.671713
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1743.1698012801
Atomization energy at 298.15 K (kcal/mol): -1752.4814073311
Atomization enthalpy at 298.15 K (kcal/mol): -1761.371327334
Atomization free energy at 298.15 K (kcal/mol): -1635.1573046191