Molecule SMILES: CC(C#C)C#CC1CN1
Rotational constants A, B, C (GHz): 3.21297, 0.73556, 0.64736
Dipole moment mu (Debye): 1.3038
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1751.5565
Zero-point vibrational energy (Hartree): 0.145751
Internal energy at 0 K (Hartree): -364.718737
Internal energy at 298.15 K (Hartree): -364.708849
Enthalpy at 298.15 K (Hartree): -364.707905
Free energy at 298.15 K (Hartree): -364.755281
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1793.573206687
Atomization energy at 298.15 K (kcal/mol): -1803.3673671591
Atomization enthalpy at 298.15 K (kcal/mol): -1813.443279172
Atomization free energy at 298.15 K (kcal/mol): -1673.8833950451