Molecule SMILES: CC(C=O)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.25297, 1.24692, 0.95505
Dipole moment mu (Debye): 2.7847
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1333.9357
Zero-point vibrational energy (Hartree): 0.19066
Internal energy at 0 K (Hartree): -404.331662
Internal energy at 298.15 K (Hartree): -404.320883
Enthalpy at 298.15 K (Hartree): -404.319939
Free energy at 298.15 K (Hartree): -404.367969
Heat capacity at 298.15 K (cal/mol K): 38.455
Atomization energy at 0 K (kcal/mol): -2040.828067921
Atomization energy at 298.15 K (kcal/mol): -2053.616701341
Atomization enthalpy at 298.15 K (kcal/mol): -2066.064597374
Atomization free energy at 298.15 K (kcal/mol): -1893.9915894301