Molecule SMILES: OC1CC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.41487, 1.37228, 1.13028
Dipole moment mu (Debye): 3.1475
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1139.419
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -401.975958
Internal energy at 298.15 K (Hartree): -401.96754
Enthalpy at 298.15 K (Hartree): -401.966596
Free energy at 298.15 K (Hartree): -402.009068
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1818.3058464131
Atomization energy at 298.15 K (kcal/mol): -1829.021817606
Atomization enthalpy at 298.15 K (kcal/mol): -1839.097729619
Atomization free energy at 298.15 K (kcal/mol): -1696.205145193