Molecule SMILES: CC#CCNC(=O)C
Rotational constants A, B, C (GHz): 5.54001, 0.77321, 0.72606
Dipole moment mu (Debye): 3.7599
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1584.2357
Zero-point vibrational energy (Hartree): 0.139489
Internal energy at 0 K (Hartree): -363.876204
Internal energy at 298.15 K (Hartree): -363.865988
Enthalpy at 298.15 K (Hartree): -363.865044
Free energy at 298.15 K (Hartree): -363.915089
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1659.557364575
Atomization energy at 298.15 K (kcal/mol): -1668.2558943331
Atomization enthalpy at 298.15 K (kcal/mol): -1677.73943785
Atomization free energy at 298.15 K (kcal/mol): -1550.2076462351