Molecule SMILES: CC#Cc1ccncc1
Rotational constants A, B, C (GHz): 5.84665, 0.8197, 0.72214
Dipole moment mu (Debye): 3.1108
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1532.2834
Zero-point vibrational energy (Hartree): 0.125867
Internal energy at 0 K (Hartree): -363.655094
Internal energy at 298.15 K (Hartree): -363.646862
Enthalpy at 298.15 K (Hartree): -363.645918
Free energy at 298.15 K (Hartree): -363.689847
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1753.9792713141
Atomization energy at 298.15 K (kcal/mol): -1763.0354812021
Atomization enthalpy at 298.15 K (kcal/mol): -1771.925401205
Atomization free energy at 298.15 K (kcal/mol): -1646.5365528251