Molecule SMILES: CCN1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.44612, 1.02003, 0.82723
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1404.7943
Zero-point vibrational energy (Hartree): 0.170008
Internal energy at 0 K (Hartree): -440.299053
Internal energy at 298.15 K (Hartree): -440.289808
Enthalpy at 298.15 K (Hartree): -440.288864
Free energy at 298.15 K (Hartree): -440.33324
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -1884.0323940911
Atomization energy at 298.15 K (kcal/mol): -1896.00589332
Atomization enthalpy at 298.15 K (kcal/mol): -1907.267797343
Atomization free energy at 298.15 K (kcal/mol): -1748.98053462