Molecule SMILES: CC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.99828, 2.21731, 1.53125
Dipole moment mu (Debye): 1.9961
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 860.3686
Zero-point vibrational energy (Hartree): 0.142019
Internal energy at 0 K (Hartree): -363.834025
Internal energy at 298.15 K (Hartree): -363.826677
Enthalpy at 298.15 K (Hartree): -363.825733
Free energy at 298.15 K (Hartree): -363.865875
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1633.089662464
Atomization energy at 298.15 K (kcal/mol): -1643.5878880341
Atomization enthalpy at 298.15 K (kcal/mol): -1653.071431551
Atomization free energy at 298.15 K (kcal/mol): -1519.325418309