Molecule SMILES: C(C(=O)N)OC(=O)C=O
Rotational constants A, B, C (GHz): 4.26714, 0.85849, 0.84559
Dipole moment mu (Debye): 5.567
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1354.2753
Zero-point vibrational energy (Hartree): 0.098053
Internal energy at 0 K (Hartree): -511.012758
Internal energy at 298.15 K (Hartree): -511.003361
Enthalpy at 298.15 K (Hartree): -511.002417
Free energy at 298.15 K (Hartree): -511.0488
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1432.0558591521
Atomization energy at 298.15 K (kcal/mol): -1438.601405531
Atomization enthalpy at 298.15 K (kcal/mol): -1446.305333524
Atomization free energy at 298.15 K (kcal/mol): -1337.768866848