Molecule SMILES: CC1(CC(N1)C#C)C#N
Rotational constants A, B, C (GHz): 3.29927, 1.03074, 0.89754
Dipole moment mu (Debye): 4.623
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1308.6708
Zero-point vibrational energy (Hartree): 0.134655
Internal energy at 0 K (Hartree): -380.826636
Internal energy at 298.15 K (Hartree): -380.817644
Enthalpy at 298.15 K (Hartree): -380.8167
Free energy at 298.15 K (Hartree): -380.860329
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1712.676628934
Atomization energy at 298.15 K (kcal/mol): -1722.143857217
Atomization enthalpy at 298.15 K (kcal/mol): -1731.626773225
Atomization free energy at 298.15 K (kcal/mol): -1597.5751631