Molecule SMILES: CCOC(=O)NCC=O
Rotational constants A, B, C (GHz): 5.75976, 0.59395, 0.56373
Dipole moment mu (Debye): 3.406
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1942.9137
Zero-point vibrational energy (Hartree): 0.144744
Internal energy at 0 K (Hartree): -476.274949
Internal energy at 298.15 K (Hartree): -476.264518
Enthalpy at 298.15 K (Hartree): -476.263574
Free energy at 298.15 K (Hartree): -476.312652
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1732.573684306
Atomization energy at 298.15 K (kcal/mol): -1742.0252248641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.1011368771
Atomization free energy at 298.15 K (kcal/mol): -1612.843084579