Molecule SMILES: CC(C)C(=O)NC1CC1
Rotational constants A, B, C (GHz): 3.69882, 0.81245, 0.80107
Dipole moment mu (Debye): 3.2407
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1596.6219
Zero-point vibrational energy (Hartree): 0.192851
Internal energy at 0 K (Hartree): -404.375381
Internal energy at 298.15 K (Hartree): -404.364899
Enthalpy at 298.15 K (Hartree): -404.363955
Free energy at 298.15 K (Hartree): -404.412383
Heat capacity at 298.15 K (cal/mol K): 37.763
Atomization energy at 0 K (kcal/mol): -2068.2621338921
Atomization energy at 298.15 K (kcal/mol): -2081.237137485
Atomization enthalpy at 298.15 K (kcal/mol): -2093.685033518
Atomization free energy at 298.15 K (kcal/mol): -1921.861774156