Molecule SMILES: CC(O)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.16484, 1.49816, 1.35748
Dipole moment mu (Debye): 2.5418
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 985.5955
Zero-point vibrational energy (Hartree): 0.166479
Internal energy at 0 K (Hartree): -364.977017
Internal energy at 298.15 K (Hartree): -364.96943
Enthalpy at 298.15 K (Hartree): -364.968485
Free energy at 298.15 K (Hartree): -365.008987
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1722.475809478
Atomization energy at 298.15 K (kcal/mol): -1734.601165885
Atomization enthalpy at 298.15 K (kcal/mol): -1745.270073903
Atomization free energy at 298.15 K (kcal/mol): -1595.415904631