Molecule SMILES: CCC(=O)OC(=N)C#C
Rotational constants A, B, C (GHz): 3.24837, 0.98424, 0.84118
Dipole moment mu (Debye): 2.182
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1395.121
Zero-point vibrational energy (Hartree): 0.120647
Internal energy at 0 K (Hartree): -437.886703
Internal energy at 298.15 K (Hartree): -437.876861
Enthalpy at 298.15 K (Hartree): -437.875917
Free energy at 298.15 K (Hartree): -437.92298
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1625.9642977691
Atomization energy at 298.15 K (kcal/mol): -1634.0089631491
Atomization enthalpy at 298.15 K (kcal/mol): -1642.898883152
Atomization free energy at 298.15 K (kcal/mol): -1518.965855652