Molecule SMILES: NC(=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.57339, 1.75295, 1.09453
Dipole moment mu (Debye): 1.8624
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1023.9154
Zero-point vibrational energy (Hartree): 0.117073
Internal energy at 0 K (Hartree): -436.971902
Internal energy at 298.15 K (Hartree): -436.963165
Enthalpy at 298.15 K (Hartree): -436.962221
Free energy at 298.15 K (Hartree): -437.005866
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1446.599635245
Atomization energy at 298.15 K (kcal/mol): -1454.4478903081
Atomization enthalpy at 298.15 K (kcal/mol): -1462.745441815
Atomization free energy at 298.15 K (kcal/mol): -1347.0208595441