Molecule SMILES: CCC(O)CC(=N)OC
Rotational constants A, B, C (GHz): 3.48525, 0.80162, 0.69496
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1698.6213
Zero-point vibrational energy (Hartree): 0.192366
Internal energy at 0 K (Hartree): -441.495574
Internal energy at 298.15 K (Hartree): -441.484809
Enthalpy at 298.15 K (Hartree): -441.483865
Free energy at 298.15 K (Hartree): -441.532071
Heat capacity at 298.15 K (cal/mol K): 38.679
Atomization energy at 0 K (kcal/mol): -2007.0084703661
Atomization energy at 298.15 K (kcal/mol): -2019.805261403
Atomization enthalpy at 298.15 K (kcal/mol): -2032.253157436
Atomization free energy at 298.15 K (kcal/mol): -1860.035194913