Molecule SMILES: CN1CC1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.15067, 1.36523, 0.91636
Dipole moment mu (Debye): 3.5054
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1264.8256
Zero-point vibrational energy (Hartree): 0.133703
Internal energy at 0 K (Hartree): -380.804736
Internal energy at 298.15 K (Hartree): -380.795285
Enthalpy at 298.15 K (Hartree): -380.794341
Free energy at 298.15 K (Hartree): -380.83949
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1698.934181834
Atomization energy at 298.15 K (kcal/mol): -1708.113383486
Atomization enthalpy at 298.15 K (kcal/mol): -1717.596299494
Atomization free energy at 298.15 K (kcal/mol): -1584.498503049