Molecule SMILES: O=C1NC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.75353, 1.59229, 1.43863
Dipole moment mu (Debye): 4.4708
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 913.0817
Zero-point vibrational energy (Hartree): 0.127074
Internal energy at 0 K (Hartree): -437.876482
Internal energy at 298.15 K (Hartree): -437.870135
Enthalpy at 298.15 K (Hartree): -437.869191
Free energy at 298.15 K (Hartree): -437.907112
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1619.5505282801
Atomization energy at 298.15 K (kcal/mol): -1629.788337615
Atomization enthalpy at 298.15 K (kcal/mol): -1638.678257618
Atomization free energy at 298.15 K (kcal/mol): -1509.00854284