Molecule SMILES: C#CCc1ccccn1
Rotational constants A, B, C (GHz): 4.47698, 1.06921, 0.86762
Dipole moment mu (Debye): 1.6191
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1275.3438
Zero-point vibrational energy (Hartree): 0.125442
Internal energy at 0 K (Hartree): -363.640972
Internal energy at 298.15 K (Hartree): -363.633186
Enthalpy at 298.15 K (Hartree): -363.632241
Free energy at 298.15 K (Hartree): -363.674308
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1745.117589216
Atomization energy at 298.15 K (kcal/mol): -1754.4536681181
Atomization enthalpy at 298.15 K (kcal/mol): -1763.342960612
Atomization free energy at 298.15 K (kcal/mol): -1636.785690474