Molecule SMILES: CN1CC(C1)(C#C)C#C
Rotational constants A, B, C (GHz): 2.32285, 1.33978, 0.98018
Dipole moment mu (Debye): 1.0177
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1254.2772
Zero-point vibrational energy (Hartree): 0.144482
Internal energy at 0 K (Hartree): -364.709427
Internal energy at 298.15 K (Hartree): -364.699987
Enthalpy at 298.15 K (Hartree): -364.699043
Free energy at 298.15 K (Hartree): -364.743387
Heat capacity at 298.15 K (cal/mol K): 35.45
Atomization energy at 0 K (kcal/mol): -1787.731097897
Atomization energy at 298.15 K (kcal/mol): -1797.8063824011
Atomization enthalpy at 298.15 K (kcal/mol): -1807.882294414
Atomization free energy at 298.15 K (kcal/mol): -1666.419802999