Molecule SMILES: CN1CC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.38521, 1.65528, 1.29591
Dipole moment mu (Debye): 2.6406
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1037.4616
Zero-point vibrational energy (Hartree): 0.147423
Internal energy at 0 K (Hartree): -439.075307
Internal energy at 298.15 K (Hartree): -439.067008
Enthalpy at 298.15 K (Hartree): -439.066064
Free energy at 298.15 K (Hartree): -439.107963
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1743.9723852911
Atomization energy at 298.15 K (kcal/mol): -1754.762402546
Atomization enthalpy at 298.15 K (kcal/mol): -1764.838314559
Atomization free energy at 298.15 K (kcal/mol): -1621.330771313