Molecule SMILES: OC1CC(C1)C#CC#N
Rotational constants A, B, C (GHz): 5.32841, 0.63348, 0.62271
Dipole moment mu (Debye): 4.8844
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1738.4846
Zero-point vibrational energy (Hartree): 0.123942
Internal energy at 0 K (Hartree): -400.723492
Internal energy at 298.15 K (Hartree): -400.714696
Enthalpy at 298.15 K (Hartree): -400.713751
Free energy at 298.15 K (Hartree): -400.757922
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1660.2237791331
Atomization energy at 298.15 K (kcal/mol): -1668.925446436
Atomization enthalpy at 298.15 K (kcal/mol): -1677.81473893
Atomization free energy at 298.15 K (kcal/mol): -1552.3223515651