Molecule SMILES: C#CC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.85604, 1.73935, 1.39248
Dipole moment mu (Debye): 1.7264
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 864.4572
Zero-point vibrational energy (Hartree): 0.10799
Internal energy at 0 K (Hartree): -341.529792
Internal energy at 298.15 K (Hartree): -341.523196
Enthalpy at 298.15 K (Hartree): -341.522252
Free energy at 298.15 K (Hartree): -341.560415
Heat capacity at 298.15 K (cal/mol K): 25.338
Atomization energy at 0 K (kcal/mol): -1430.5950182
Atomization energy at 298.15 K (kcal/mol): -1438.899472306
Atomization enthalpy at 298.15 K (kcal/mol): -1446.604027808
Atomization free energy at 298.15 K (kcal/mol): -1336.065179913