Molecule SMILES: CC1(CO1)C#CC1CN1
Rotational constants A, B, C (GHz): 4.30363, 0.70605, 0.66074
Dipole moment mu (Debye): 1.0942
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1724.5803
Zero-point vibrational energy (Hartree): 0.146154
Internal energy at 0 K (Hartree): -401.869424
Internal energy at 298.15 K (Hartree): -401.860073
Enthalpy at 298.15 K (Hartree): -401.859129
Free energy at 298.15 K (Hartree): -401.905441
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1751.454802607
Atomization energy at 298.15 K (kcal/mol): -1761.585307903
Atomization enthalpy at 298.15 K (kcal/mol): -1771.661219916
Atomization free energy at 298.15 K (kcal/mol): -1631.17827005