Molecule SMILES: C#CCn1c(cnn1)N
Rotational constants A, B, C (GHz): 3.22427, 1.32109, 1.03957
Dipole moment mu (Debye): 5.268
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1116.1529
Zero-point vibrational energy (Hartree): 0.113152
Internal energy at 0 K (Hartree): -412.942623
Internal energy at 298.15 K (Hartree): -412.934359
Enthalpy at 298.15 K (Hartree): -412.933415
Free energy at 298.15 K (Hartree): -412.97575
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1488.251172629
Atomization energy at 298.15 K (kcal/mol): -1496.396866958
Atomization enthalpy at 298.15 K (kcal/mol): -1504.693790956
Atomization free energy at 298.15 K (kcal/mol): -1385.549284635