Molecule SMILES: C#CCc1c(con1)N
Rotational constants A, B, C (GHz): 3.13023, 1.27429, 0.98921
Dipole moment mu (Debye): 3.4514
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1155.043
Zero-point vibrational energy (Hartree): 0.112307
Internal energy at 0 K (Hartree): -416.761239
Internal energy at 298.15 K (Hartree): -416.752937
Enthalpy at 298.15 K (Hartree): -416.751992
Free energy at 298.15 K (Hartree): -416.794322
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1535.306190012
Atomization energy at 298.15 K (kcal/mol): -1543.428666508
Atomization enthalpy at 298.15 K (kcal/mol): -1551.724962997
Atomization free energy at 298.15 K (kcal/mol): -1432.936881788