Molecule SMILES: CC1CC1N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.37599, 1.27239, 1.03205
Dipole moment mu (Debye): 3.6722
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1280.5361
Zero-point vibrational energy (Hartree): 0.192278
Internal energy at 0 K (Hartree): -404.36814
Internal energy at 298.15 K (Hartree): -404.357614
Enthalpy at 298.15 K (Hartree): -404.35667
Free energy at 298.15 K (Hartree): -404.403936
Heat capacity at 298.15 K (cal/mol K): 37.919
Atomization energy at 0 K (kcal/mol): -2063.718341223
Atomization energy at 298.15 K (kcal/mol): -2076.6657344201
Atomization enthalpy at 298.15 K (kcal/mol): -2089.113630453
Atomization free energy at 298.15 K (kcal/mol): -1916.561205633