Molecule SMILES: CC(O)C1CN2C(C)C12
Rotational constants A, B, C (GHz): 2.64883, 1.14024, 1.06998
Dipole moment mu (Debye): 1.4117
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1285.4137
Zero-point vibrational energy (Hartree): 0.193447
Internal energy at 0 K (Hartree): -404.297938
Internal energy at 298.15 K (Hartree): -404.288345
Enthalpy at 298.15 K (Hartree): -404.287401
Free energy at 298.15 K (Hartree): -404.332292
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -2019.665954405
Atomization energy at 298.15 K (kcal/mol): -2033.198813499
Atomization enthalpy at 298.15 K (kcal/mol): -2045.646709532
Atomization free energy at 298.15 K (kcal/mol): -1871.603950837