Molecule SMILES: CC(=N)OCC#CC=O
Rotational constants A, B, C (GHz): 6.89251, 0.51585, 0.48278
Dipole moment mu (Debye): 4.5607
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 2149.6287
Zero-point vibrational energy (Hartree): 0.120978
Internal energy at 0 K (Hartree): -437.867448
Internal energy at 298.15 K (Hartree): -437.857311
Enthalpy at 298.15 K (Hartree): -437.856367
Free energy at 298.15 K (Hartree): -437.904706
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1613.8816119741
Atomization energy at 298.15 K (kcal/mol): -1621.741162199
Atomization enthalpy at 298.15 K (kcal/mol): -1630.631082202
Atomization free energy at 298.15 K (kcal/mol): -1507.498756186