Molecule SMILES: C#CC1=CNCCC1=O
Rotational constants A, B, C (GHz): 2.87185, 1.41796, 0.9736
Dipole moment mu (Debye): 5.7872
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1163.5494
Zero-point vibrational energy (Hartree): 0.125026
Internal energy at 0 K (Hartree): -400.75701
Internal energy at 298.15 K (Hartree): -400.748812
Enthalpy at 298.15 K (Hartree): -400.747868
Free energy at 298.15 K (Hartree): -400.789689
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1681.256625795
Atomization energy at 298.15 K (kcal/mol): -1690.33354348
Atomization enthalpy at 298.15 K (kcal/mol): -1699.223463483
Atomization free energy at 298.15 K (kcal/mol): -1572.256429968