Molecule SMILES: C#CCNc1ncon1
Rotational constants A, B, C (GHz): 4.08757, 0.97904, 0.92469
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1253.0913
Zero-point vibrational energy (Hartree): 0.101295
Internal energy at 0 K (Hartree): -432.823229
Internal energy at 298.15 K (Hartree): -432.815253
Enthalpy at 298.15 K (Hartree): -432.814309
Free energy at 298.15 K (Hartree): -432.856995
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1425.601301578
Atomization energy at 298.15 K (kcal/mol): -1433.039165755
Atomization enthalpy at 298.15 K (kcal/mol): -1440.743093748
Atomization free energy at 298.15 K (kcal/mol): -1330.037955968