Molecule SMILES: OCC1CC1C#CC#N
Rotational constants A, B, C (GHz): 2.78366, 0.85122, 0.69993
Dipole moment mu (Debye): 5.5773
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1558.7172
Zero-point vibrational energy (Hartree): 0.123469
Internal energy at 0 K (Hartree): -400.718193
Internal energy at 298.15 K (Hartree): -400.708967
Enthalpy at 298.15 K (Hartree): -400.708023
Free energy at 298.15 K (Hartree): -400.75326
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1656.8986089421
Atomization energy at 298.15 K (kcal/mol): -1665.3304473751
Atomization enthalpy at 298.15 K (kcal/mol): -1674.220367378
Atomization free energy at 298.15 K (kcal/mol): -1549.396904607