Molecule SMILES: N=C1OC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.05362, 1.55304, 1.20483
Dipole moment mu (Debye): 3.8356
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1021.0088
Zero-point vibrational energy (Hartree): 0.124396
Internal energy at 0 K (Hartree): -437.83952
Internal energy at 298.15 K (Hartree): -437.832309
Enthalpy at 298.15 K (Hartree): -437.831365
Free energy at 298.15 K (Hartree): -437.871451
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1596.356540622
Atomization energy at 298.15 K (kcal/mol): -1606.0521821811
Atomization enthalpy at 298.15 K (kcal/mol): -1614.942102184
Atomization free energy at 298.15 K (kcal/mol): -1486.630944391