Molecule SMILES: C#CC1NCC=C1C#N
Rotational constants A, B, C (GHz): 2.07815, 1.64483, 1.03343
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1131.5467
Zero-point vibrational energy (Hartree): 0.113104
Internal energy at 0 K (Hartree): -379.643519
Internal energy at 298.15 K (Hartree): -379.635273
Enthalpy at 298.15 K (Hartree): -379.634329
Free energy at 298.15 K (Hartree): -379.676876
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1598.1116832951
Atomization energy at 298.15 K (kcal/mol): -1606.269927804
Atomization enthalpy at 298.15 K (kcal/mol): -1614.566851802
Atomization free energy at 298.15 K (kcal/mol): -1496.170336209