Molecule SMILES: O=CN1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 5.01368, 1.00216, 0.9259
Dipole moment mu (Debye): 3.9552
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1239.7145
Zero-point vibrational energy (Hartree): 0.123143
Internal energy at 0 K (Hartree): -437.826516
Internal energy at 298.15 K (Hartree): -437.818793
Enthalpy at 298.15 K (Hartree): -437.817849
Free energy at 298.15 K (Hartree): -437.859114
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1588.1964135861
Atomization energy at 298.15 K (kcal/mol): -1597.570770537
Atomization enthalpy at 298.15 K (kcal/mol): -1606.46069054
Atomization free energy at 298.15 K (kcal/mol): -1478.889365858