Molecule SMILES: CC#CC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.02636, 0.7942, 0.66891
Dipole moment mu (Debye): 0.5113
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1660.7992
Zero-point vibrational energy (Hartree): 0.121421
Internal energy at 0 K (Hartree): -437.907595
Internal energy at 298.15 K (Hartree): -437.89705
Enthalpy at 298.15 K (Hartree): -437.896106
Free energy at 298.15 K (Hartree): -437.946151
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1639.074215797
Atomization energy at 298.15 K (kcal/mol): -1646.67774235
Atomization enthalpy at 298.15 K (kcal/mol): -1655.567662353
Atomization free energy at 298.15 K (kcal/mol): -1533.505866691