Molecule SMILES: OCC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.73069, 1.61515, 1.25101
Dipole moment mu (Debye): 2.0028
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1028.2865
Zero-point vibrational energy (Hartree): 0.149299
Internal energy at 0 K (Hartree): -439.059303
Internal energy at 298.15 K (Hartree): -439.051686
Enthalpy at 298.15 K (Hartree): -439.050742
Free energy at 298.15 K (Hartree): -439.09139
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1733.929731255
Atomization energy at 298.15 K (kcal/mol): -1745.147709648
Atomization enthalpy at 298.15 K (kcal/mol): -1755.223621661
Atomization free energy at 298.15 K (kcal/mol): -1610.931064656