Molecule SMILES: CC(CCN1CC1)C=O
Rotational constants A, B, C (GHz): 3.61145, 0.67369, 0.59756
Dipole moment mu (Debye): 2.5746
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1874.8285
Zero-point vibrational energy (Hartree): 0.19178
Internal energy at 0 K (Hartree): -404.326829
Internal energy at 298.15 K (Hartree): -404.316361
Enthalpy at 298.15 K (Hartree): -404.315417
Free energy at 298.15 K (Hartree): -404.364197
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -2037.795316924
Atomization energy at 298.15 K (kcal/mol): -2050.779105643
Atomization enthalpy at 298.15 K (kcal/mol): -2063.227001676
Atomization free energy at 298.15 K (kcal/mol): -1891.624625482