Molecule SMILES: CC(N1CC1)C(C)=O
Rotational constants A, B, C (GHz): 2.9809, 1.67374, 1.39535
Dipole moment mu (Debye): 1.8655
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 995.8143
Zero-point vibrational energy (Hartree): 0.163165
Internal energy at 0 K (Hartree): -365.048424
Internal energy at 298.15 K (Hartree): -365.039275
Enthalpy at 298.15 K (Hartree): -365.038331
Free energy at 298.15 K (Hartree): -365.083175
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1767.284344641
Atomization energy at 298.15 K (kcal/mol): -1778.42953199
Atomization enthalpy at 298.15 K (kcal/mol): -1789.099067517
Atomization free energy at 298.15 K (kcal/mol): -1641.969542323