Molecule SMILES: CN1CC2(C=O)C(O)C12
Rotational constants A, B, C (GHz): 2.80653, 1.30522, 1.05971
Dipole moment mu (Debye): 4.2262
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1167.287
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -439.037379
Internal energy at 298.15 K (Hartree): -439.028457
Enthalpy at 298.15 K (Hartree): -439.027513
Free energy at 298.15 K (Hartree): -439.070827
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1720.172223939
Atomization energy at 298.15 K (kcal/mol): -1730.571303087
Atomization enthalpy at 298.15 K (kcal/mol): -1740.6472151
Atomization free energy at 298.15 K (kcal/mol): -1598.027597089