Molecule SMILES: C#CCn1cc(nn1)N
Rotational constants A, B, C (GHz): 4.22758, 0.99315, 0.84946
Dipole moment mu (Debye): 3.8799
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1310.5973
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -412.943042
Internal energy at 298.15 K (Hartree): -412.934637
Enthalpy at 298.15 K (Hartree): -412.933693
Free energy at 298.15 K (Hartree): -412.976834
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1488.5140989
Atomization energy at 298.15 K (kcal/mol): -1496.57131446
Atomization enthalpy at 298.15 K (kcal/mol): -1504.868238458
Atomization free energy at 298.15 K (kcal/mol): -1386.229504391