Molecule SMILES: OC1CC1CC#CC#N
Rotational constants A, B, C (GHz): 6.04788, 0.58379, 0.55977
Dipole moment mu (Debye): 5.9393
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1875.5841
Zero-point vibrational energy (Hartree): 0.123338
Internal energy at 0 K (Hartree): -400.716942
Internal energy at 298.15 K (Hartree): -400.707838
Enthalpy at 298.15 K (Hartree): -400.706894
Free energy at 298.15 K (Hartree): -400.751921
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1656.1135951831
Atomization energy at 298.15 K (kcal/mol): -1664.6219897141
Atomization enthalpy at 298.15 K (kcal/mol): -1673.511909717
Atomization free energy at 298.15 K (kcal/mol): -1548.556670056