Molecule SMILES: CC#CC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.93736, 0.71783, 0.62441
Dipole moment mu (Debye): 3.8076
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1740.9032
Zero-point vibrational energy (Hartree): 0.121542
Internal energy at 0 K (Hartree): -437.916583
Internal energy at 298.15 K (Hartree): -437.906407
Enthalpy at 298.15 K (Hartree): -437.905463
Free energy at 298.15 K (Hartree): -437.95535
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1644.7142666891
Atomization energy at 298.15 K (kcal/mol): -1652.549344063
Atomization enthalpy at 298.15 K (kcal/mol): -1661.439264066
Atomization free energy at 298.15 K (kcal/mol): -1539.2783219821