Molecule SMILES: COC(=N)CC(=O)OC
Rotational constants A, B, C (GHz): 4.99568, 0.7453, 0.67183
Dipole moment mu (Debye): 2.6781
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1669.791
Zero-point vibrational energy (Hartree): 0.145639
Internal energy at 0 K (Hartree): -476.26099
Internal energy at 298.15 K (Hartree): -476.250812
Enthalpy at 298.15 K (Hartree): -476.249867
Free energy at 298.15 K (Hartree): -476.297869
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1723.814286175
Atomization energy at 298.15 K (kcal/mol): -1733.4245865101
Atomization enthalpy at 298.15 K (kcal/mol): -1743.499871014
Atomization free energy at 298.15 K (kcal/mol): -1603.566619032