Molecule SMILES: OC1CCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.94333, 1.5375, 1.29794
Dipole moment mu (Debye): 4.5469
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1079.6605
Zero-point vibrational energy (Hartree): 0.122842
Internal energy at 0 K (Hartree): -400.712164
Internal energy at 298.15 K (Hartree): -400.70337
Enthalpy at 298.15 K (Hartree): -400.702426
Free energy at 298.15 K (Hartree): -400.745456
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1653.115357181
Atomization energy at 298.15 K (kcal/mol): -1661.8182795021
Atomization enthalpy at 298.15 K (kcal/mol): -1670.708199505
Atomization free energy at 298.15 K (kcal/mol): -1544.4998243711