Molecule SMILES: COC(=O)COC(C)=N
Rotational constants A, B, C (GHz): 4.98305, 0.7163, 0.63366
Dipole moment mu (Debye): 0.5664
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1746.0283
Zero-point vibrational energy (Hartree): 0.144687
Internal energy at 0 K (Hartree): -476.260685
Internal energy at 298.15 K (Hartree): -476.25021
Enthalpy at 298.15 K (Hartree): -476.249266
Free energy at 298.15 K (Hartree): -476.298348
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1723.6228959301
Atomization energy at 298.15 K (kcal/mol): -1733.046826092
Atomization enthalpy at 298.15 K (kcal/mol): -1743.122738105
Atomization free energy at 298.15 K (kcal/mol): -1603.867195843