Molecule SMILES: CC1C(C#CC#N)N1C
Rotational constants A, B, C (GHz): 3.34849, 0.81061, 0.77155
Dipole moment mu (Debye): 4.5077
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1514.301
Zero-point vibrational energy (Hartree): 0.134475
Internal energy at 0 K (Hartree): -380.829776
Internal energy at 298.15 K (Hartree): -380.820263
Enthalpy at 298.15 K (Hartree): -380.819319
Free energy at 298.15 K (Hartree): -380.86461
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1714.647007194
Atomization energy at 298.15 K (kcal/mol): -1723.7873032881
Atomization enthalpy at 298.15 K (kcal/mol): -1733.270219296
Atomization free energy at 298.15 K (kcal/mol): -1600.2615291291