Molecule SMILES: CC(=O)N(CCO)C=O
Rotational constants A, B, C (GHz): 1.96765, 1.41295, 0.98374
Dipole moment mu (Debye): 1.9105
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1248.3434
Zero-point vibrational energy (Hartree): 0.145747
Internal energy at 0 K (Hartree): -476.271064
Internal energy at 298.15 K (Hartree): -476.261079
Enthalpy at 298.15 K (Hartree): -476.260135
Free energy at 298.15 K (Hartree): -476.306569
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1730.1358118411
Atomization energy at 298.15 K (kcal/mol): -1739.867221413
Atomization enthalpy at 298.15 K (kcal/mol): -1749.943133426
Atomization free energy at 298.15 K (kcal/mol): -1609.025947332