Molecule SMILES: O=CC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.39472, 1.67202, 1.25901
Dipole moment mu (Debye): 2.5866
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1012.3471
Zero-point vibrational energy (Hartree): 0.123089
Internal energy at 0 K (Hartree): -437.855763
Internal energy at 298.15 K (Hartree): -437.847844
Enthalpy at 298.15 K (Hartree): -437.8469
Free energy at 298.15 K (Hartree): -437.889403
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1606.5491693091
Atomization energy at 298.15 K (kcal/mol): -1615.800534496
Atomization enthalpy at 298.15 K (kcal/mol): -1624.690454499
Atomization free energy at 298.15 K (kcal/mol): -1497.8959859591