Molecule SMILES: C#CC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.40264, 1.39511, 1.06009
Dipole moment mu (Debye): 3.8345
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1154.4436
Zero-point vibrational energy (Hartree): 0.122918
Internal energy at 0 K (Hartree): -400.698129
Internal energy at 298.15 K (Hartree): -400.689279
Enthalpy at 298.15 K (Hartree): -400.688334
Free energy at 298.15 K (Hartree): -400.732423
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1644.308268366
Atomization energy at 298.15 K (kcal/mol): -1652.9760501831
Atomization enthalpy at 298.15 K (kcal/mol): -1661.865342677
Atomization free energy at 298.15 K (kcal/mol): -1536.321499574