Molecule SMILES: OC(CCN1CC1)C=O
Rotational constants A, B, C (GHz): 5.18827, 0.63549, 0.59177
Dipole moment mu (Debye): 2.7333
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1847.5705
Zero-point vibrational energy (Hartree): 0.168759
Internal energy at 0 K (Hartree): -440.257017
Internal energy at 298.15 K (Hartree): -440.247279
Enthalpy at 298.15 K (Hartree): -440.246335
Free energy at 298.15 K (Hartree): -440.292866
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -1857.6544257671
Atomization energy at 298.15 K (kcal/mol): -1869.3185630591
Atomization enthalpy at 298.15 K (kcal/mol): -1880.580467082
Atomization free energy at 298.15 K (kcal/mol): -1723.6454862541