Molecule SMILES: CCN1CC(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.24941, 1.0219, 0.8182
Dipole moment mu (Debye): 2.6504
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1466.2006
Zero-point vibrational energy (Hartree): 0.193347
Internal energy at 0 K (Hartree): -404.376883
Internal energy at 298.15 K (Hartree): -404.36721
Enthalpy at 298.15 K (Hartree): -404.366266
Free energy at 298.15 K (Hartree): -404.411518
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -2069.2046524101
Atomization energy at 298.15 K (kcal/mol): -2082.6873107841
Atomization enthalpy at 298.15 K (kcal/mol): -2095.135206817
Atomization free energy at 298.15 K (kcal/mol): -1921.318978871