Molecule SMILES: CCN1CC(C1)OC=O
Rotational constants A, B, C (GHz): 6.35766, 0.6401, 0.61786
Dipole moment mu (Debye): 3.392
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1816.0596
Zero-point vibrational energy (Hartree): 0.169361
Internal energy at 0 K (Hartree): -440.281649
Internal energy at 298.15 K (Hartree): -440.272056
Enthalpy at 298.15 K (Hartree): -440.271111
Free energy at 298.15 K (Hartree): -440.317417
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1873.1112274551
Atomization energy at 298.15 K (kcal/mol): -1884.8663535521
Atomization enthalpy at 298.15 K (kcal/mol): -1896.127630066
Atomization free energy at 298.15 K (kcal/mol): -1739.051459713