Molecule SMILES: O=C1NC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.96757, 1.57489, 1.20323
Dipole moment mu (Debye): 4.7795
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1017.2171
Zero-point vibrational energy (Hartree): 0.124672
Internal energy at 0 K (Hartree): -437.863187
Internal energy at 298.15 K (Hartree): -437.855888
Enthalpy at 298.15 K (Hartree): -437.854944
Free energy at 298.15 K (Hartree): -437.89517
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1611.207796125
Atomization energy at 298.15 K (kcal/mol): -1620.8482168921
Atomization enthalpy at 298.15 K (kcal/mol): -1629.738136895
Atomization free energy at 298.15 K (kcal/mol): -1501.5148303621