Molecule SMILES: COC(=O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.61037, 1.23731, 0.94146
Dipole moment mu (Debye): 5.401
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1234.1049
Zero-point vibrational energy (Hartree): 0.122217
Internal energy at 0 K (Hartree): -512.219562
Internal energy at 298.15 K (Hartree): -512.209807
Enthalpy at 298.15 K (Hartree): -512.208863
Free energy at 298.15 K (Hartree): -512.254906
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1561.4846104741
Atomization energy at 298.15 K (kcal/mol): -1569.582614119
Atomization enthalpy at 298.15 K (kcal/mol): -1578.472534122
Atomization free energy at 298.15 K (kcal/mol): -1453.3886551161