Molecule SMILES: OC1CCC1C#CC#N
Rotational constants A, B, C (GHz): 3.42931, 0.83975, 0.7488
Dipole moment mu (Debye): 4.8585
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1490.8338
Zero-point vibrational energy (Hartree): 0.12426
Internal energy at 0 K (Hartree): -400.725167
Internal energy at 298.15 K (Hartree): -400.716511
Enthalpy at 298.15 K (Hartree): -400.715566
Free energy at 298.15 K (Hartree): -400.759239
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1661.2748567081
Atomization energy at 298.15 K (kcal/mol): -1670.0643752711
Atomization enthalpy at 298.15 K (kcal/mol): -1678.953667765
Atomization free energy at 298.15 K (kcal/mol): -1553.1487809181