Molecule SMILES: CC(=O)NCC(=O)C=O
Rotational constants A, B, C (GHz): 5.14203, 0.68118, 0.60596
Dipole moment mu (Debye): 0.9612
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1731.9604
Zero-point vibrational energy (Hartree): 0.119931
Internal energy at 0 K (Hartree): -475.067562
Internal energy at 298.15 K (Hartree): -475.057248
Enthalpy at 298.15 K (Hartree): -475.056304
Free energy at 298.15 K (Hartree): -475.106858
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1602.7790952371
Atomization energy at 298.15 K (kcal/mol): -1610.5269488601
Atomization enthalpy at 298.15 K (kcal/mol): -1619.416868863
Atomization free energy at 298.15 K (kcal/mol): -1497.419079119