Molecule SMILES: O=C1C2CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 3.1323, 1.49973, 1.33233
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 984.843
Zero-point vibrational energy (Hartree): 0.125238
Internal energy at 0 K (Hartree): -437.83583
Internal energy at 298.15 K (Hartree): -437.828805
Enthalpy at 298.15 K (Hartree): -437.827861
Free energy at 298.15 K (Hartree): -437.867356
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1594.0410324121
Atomization energy at 298.15 K (kcal/mol): -1603.853390645
Atomization enthalpy at 298.15 K (kcal/mol): -1612.743310648
Atomization free energy at 298.15 K (kcal/mol): -1484.0612950361