Molecule SMILES: CC(O)C1CCN2CC12
Rotational constants A, B, C (GHz): 3.03652, 1.20205, 0.96765
Dipole moment mu (Debye): 2.1575
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1283.8605
Zero-point vibrational energy (Hartree): 0.195111
Internal energy at 0 K (Hartree): -404.332498
Internal energy at 298.15 K (Hartree): -404.323556
Enthalpy at 298.15 K (Hartree): -404.322612
Free energy at 298.15 K (Hartree): -404.365992
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -2041.3526654451
Atomization energy at 298.15 K (kcal/mol): -2055.294032898
Atomization enthalpy at 298.15 K (kcal/mol): -2067.741928931
Atomization free energy at 298.15 K (kcal/mol): -1892.751004137