Molecule SMILES: C#CCc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.06079, 0.93005, 0.811
Dipole moment mu (Debye): 1.8862
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1337.5156
Zero-point vibrational energy (Hartree): 0.113886
Internal energy at 0 K (Hartree): -412.987083
Internal energy at 298.15 K (Hartree): -412.978712
Enthalpy at 298.15 K (Hartree): -412.977768
Free energy at 298.15 K (Hartree): -413.02063
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1516.150222769
Atomization energy at 298.15 K (kcal/mol): -1524.228773635
Atomization enthalpy at 298.15 K (kcal/mol): -1532.525697633
Atomization free energy at 298.15 K (kcal/mol): -1413.711888555