Molecule SMILES: CC(=NO)C#CC(=O)C
Rotational constants A, B, C (GHz): 4.41058, 0.63121, 0.55597
Dipole moment mu (Debye): 3.2861
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1903.8433
Zero-point vibrational energy (Hartree): 0.119895
Internal energy at 0 K (Hartree): -437.839278
Internal energy at 298.15 K (Hartree): -437.828785
Enthalpy at 298.15 K (Hartree): -437.82784
Free energy at 298.15 K (Hartree): -437.876946
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1596.2046834441
Atomization energy at 298.15 K (kcal/mol): -1603.8408404651
Atomization enthalpy at 298.15 K (kcal/mol): -1612.730132959
Atomization free energy at 298.15 K (kcal/mol): -1490.0791063461