Molecule SMILES: OC1CCN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.27826, 1.89074, 1.20854
Dipole moment mu (Debye): 3.8591
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1033.2856
Zero-point vibrational energy (Hartree): 0.148255
Internal energy at 0 K (Hartree): -439.075848
Internal energy at 298.15 K (Hartree): -439.067947
Enthalpy at 298.15 K (Hartree): -439.067003
Free energy at 298.15 K (Hartree): -439.108444
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1744.3118676601
Atomization energy at 298.15 K (kcal/mol): -1755.351633497
Atomization enthalpy at 298.15 K (kcal/mol): -1765.42754551
Atomization free energy at 298.15 K (kcal/mol): -1621.632603142