Molecule SMILES: CC(=NCCO)OC=O
Rotational constants A, B, C (GHz): 2.33298, 0.90495, 0.6731
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1621.0372
Zero-point vibrational energy (Hartree): 0.144502
Internal energy at 0 K (Hartree): -476.245105
Internal energy at 298.15 K (Hartree): -476.234799
Enthalpy at 298.15 K (Hartree): -476.233854
Free energy at 298.15 K (Hartree): -476.282127
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1713.8463057101
Atomization energy at 298.15 K (kcal/mol): -1723.3762848931
Atomization enthalpy at 298.15 K (kcal/mol): -1733.4515693971
Atomization free energy at 298.15 K (kcal/mol): -1593.688372354