Molecule SMILES: C#CCc1cccnc1
Rotational constants A, B, C (GHz): 4.4354, 1.04765, 0.86657
Dipole moment mu (Debye): 1.83
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1280.2673
Zero-point vibrational energy (Hartree): 0.125611
Internal energy at 0 K (Hartree): -363.637215
Internal energy at 298.15 K (Hartree): -363.629421
Enthalpy at 298.15 K (Hartree): -363.628477
Free energy at 298.15 K (Hartree): -363.670659
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1742.7600379031
Atomization energy at 298.15 K (kcal/mol): -1752.091096733
Atomization enthalpy at 298.15 K (kcal/mol): -1760.981016736
Atomization free energy at 298.15 K (kcal/mol): -1634.4959101331