Molecule SMILES: CC(C)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.63747, 0.81849, 0.81391
Dipole moment mu (Debye): 3.9521
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1483.0026
Zero-point vibrational energy (Hartree): 0.139939
Internal energy at 0 K (Hartree): -363.877767
Internal energy at 298.15 K (Hartree): -363.867765
Enthalpy at 298.15 K (Hartree): -363.866821
Free energy at 298.15 K (Hartree): -363.915418
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1660.5381611421
Atomization energy at 298.15 K (kcal/mol): -1669.3709778261
Atomization enthalpy at 298.15 K (kcal/mol): -1678.854521343
Atomization free energy at 298.15 K (kcal/mol): -1550.4140966961