Molecule SMILES: OCC(NCC=O)C=O
Rotational constants A, B, C (GHz): 2.58361, 0.80556, 0.67022
Dipole moment mu (Debye): 1.9969
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1632.0166
Zero-point vibrational energy (Hartree): 0.144161
Internal energy at 0 K (Hartree): -476.209425
Internal energy at 298.15 K (Hartree): -476.199154
Enthalpy at 298.15 K (Hartree): -476.19821
Free energy at 298.15 K (Hartree): -476.246545
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1691.4567845901
Atomization energy at 298.15 K (kcal/mol): -1701.008726588
Atomization enthalpy at 298.15 K (kcal/mol): -1711.084638601
Atomization free energy at 298.15 K (kcal/mol): -1571.360347116