Molecule SMILES: CC(CC(C)=O)N1CC1
Rotational constants A, B, C (GHz): 2.47248, 1.06511, 0.91268
Dipole moment mu (Debye): 3.1478
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1412.5271
Zero-point vibrational energy (Hartree): 0.191508
Internal energy at 0 K (Hartree): -404.338555
Internal energy at 298.15 K (Hartree): -404.328164
Enthalpy at 298.15 K (Hartree): -404.32722
Free energy at 298.15 K (Hartree): -404.37512
Heat capacity at 298.15 K (cal/mol K): 37.506
Atomization energy at 0 K (kcal/mol): -2045.1534874581
Atomization energy at 298.15 K (kcal/mol): -2058.1855943701
Atomization enthalpy at 298.15 K (kcal/mol): -2070.633490403
Atomization free energy at 298.15 K (kcal/mol): -1898.478906289