Molecule SMILES: C#CC1C2CN=CN12
Rotational constants A, B, C (GHz): 3.67402, 2.0666, 1.86618
Dipole moment mu (Debye): 1.6777
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 756.4484
Zero-point vibrational energy (Hartree): 0.107994
Internal energy at 0 K (Hartree): -341.5259
Internal energy at 298.15 K (Hartree): -341.519338
Enthalpy at 298.15 K (Hartree): -341.518394
Free energy at 298.15 K (Hartree): -341.556483
Heat capacity at 298.15 K (cal/mol K): 25.159
Atomization energy at 0 K (kcal/mol): -1428.152753172
Atomization energy at 298.15 K (kcal/mol): -1436.4785425841
Atomization enthalpy at 298.15 K (kcal/mol): -1444.183098086
Atomization free energy at 298.15 K (kcal/mol): -1333.5978145251