Molecule SMILES: OC12C3NC(=O)C1OC23
Rotational constants A, B, C (GHz): 3.11511, 1.54939, 1.49485
Dipole moment mu (Debye): 4.1595
Isotropic polarizability alpha (Bohr^3): 60.98
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 905.9001
Zero-point vibrational energy (Hartree): 0.101607
Internal energy at 0 K (Hartree): -473.791114
Internal energy at 298.15 K (Hartree): -473.784311
Enthalpy at 298.15 K (Hartree): -473.783366
Free energy at 298.15 K (Hartree): -473.822071
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1429.648107119
Atomization energy at 298.15 K (kcal/mol): -1437.822039353
Atomization enthalpy at 298.15 K (kcal/mol): -1445.525339837
Atomization free energy at 298.15 K (kcal/mol): -1332.426255222