Molecule SMILES: CN1C2CC(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.31205, 1.65993, 1.43529
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1002.287
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -439.073642
Internal energy at 298.15 K (Hartree): -439.065366
Enthalpy at 298.15 K (Hartree): -439.064422
Free energy at 298.15 K (Hartree): -439.106577
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1742.9275828061
Atomization energy at 298.15 K (kcal/mol): -1753.732032768
Atomization enthalpy at 298.15 K (kcal/mol): -1763.807944781
Atomization free energy at 298.15 K (kcal/mol): -1620.461043839