Molecule SMILES: C#CCc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.87468, 0.9023, 0.78741
Dipole moment mu (Debye): 2.0288
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1386.6409
Zero-point vibrational energy (Hartree): 0.125127
Internal energy at 0 K (Hartree): -396.917268
Internal energy at 298.15 K (Hartree): -396.908584
Enthalpy at 298.15 K (Hartree): -396.90764
Free energy at 298.15 K (Hartree): -396.951584
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1620.944853278
Atomization energy at 298.15 K (kcal/mol): -1629.71617408
Atomization enthalpy at 298.15 K (kcal/mol): -1638.606094083
Atomization free energy at 298.15 K (kcal/mol): -1512.611699518