Molecule SMILES: CC(=NO)C#CC=O
Rotational constants A, B, C (GHz): 6.49567, 0.79547, 0.71179
Dipole moment mu (Debye): 4.1003
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1464.6313
Zero-point vibrational energy (Hartree): 0.092065
Internal energy at 0 K (Hartree): -398.536399
Internal energy at 298.15 K (Hartree): -398.527448
Enthalpy at 298.15 K (Hartree): -398.526503
Free energy at 298.15 K (Hartree): -398.571419
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1310.336055895
Atomization energy at 298.15 K (kcal/mol): -1316.273546053
Atomization enthalpy at 298.15 K (kcal/mol): -1323.384478041
Atomization free energy at 298.15 K (kcal/mol): -1225.046915142