Molecule SMILES: CCOC(=O)CNC
Rotational constants A, B, C (GHz): 5.54711, 0.9029, 0.86171
Dipole moment mu (Debye): 1.805
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1414.9575
Zero-point vibrational energy (Hartree): 0.163942
Internal energy at 0 K (Hartree): -402.226687
Internal energy at 298.15 K (Hartree): -402.216925
Enthalpy at 298.15 K (Hartree): -402.215981
Free energy at 298.15 K (Hartree): -402.26246
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1742.4701287451
Atomization energy at 298.15 K (kcal/mol): -1753.230025568
Atomization enthalpy at 298.15 K (kcal/mol): -1763.899561095
Atomization free energy at 298.15 K (kcal/mol): -1617.540616953