Molecule SMILES: C#CCc1nc(on1)N
Rotational constants A, B, C (GHz): 4.11486, 1.00098, 0.87235
Dipole moment mu (Debye): 2.8482
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1283.0746
Zero-point vibrational energy (Hartree): 0.100659
Internal energy at 0 K (Hartree): -432.842913
Internal energy at 298.15 K (Hartree): -432.834688
Enthalpy at 298.15 K (Hartree): -432.833744
Free energy at 298.15 K (Hartree): -432.876312
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1437.953188734
Atomization energy at 298.15 K (kcal/mol): -1445.2348031701
Atomization enthalpy at 298.15 K (kcal/mol): -1452.938731163
Atomization free energy at 298.15 K (kcal/mol): -1342.159547321