Molecule SMILES: C#CCc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.14248, 1.2559, 0.96985
Dipole moment mu (Debye): 2.3809
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1183.3958
Zero-point vibrational energy (Hartree): 0.125261
Internal energy at 0 K (Hartree): -396.907532
Internal energy at 298.15 K (Hartree): -396.898857
Enthalpy at 298.15 K (Hartree): -396.897913
Free energy at 298.15 K (Hartree): -396.941174
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1614.835425654
Atomization energy at 298.15 K (kcal/mol): -1623.6123940371
Atomization enthalpy at 298.15 K (kcal/mol): -1632.50231404
Atomization free energy at 298.15 K (kcal/mol): -1506.079330828