Molecule SMILES: CC1(O)CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.68338, 1.49846, 1.21129
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1067.3831
Zero-point vibrational energy (Hartree): 0.145438
Internal energy at 0 K (Hartree): -439.051407
Internal energy at 298.15 K (Hartree): -439.042796
Enthalpy at 298.15 K (Hartree): -439.041852
Free energy at 298.15 K (Hartree): -439.084792
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1728.974920191
Atomization energy at 298.15 K (kcal/mol): -1739.5691546381
Atomization enthalpy at 298.15 K (kcal/mol): -1749.645066651
Atomization free energy at 298.15 K (kcal/mol): -1606.790760274