Molecule SMILES: OC12CN3C1CC(=O)C23
Rotational constants A, B, C (GHz): 2.94258, 1.58908, 1.44635
Dipole moment mu (Debye): 3.196
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 946.2136
Zero-point vibrational energy (Hartree): 0.125085
Internal energy at 0 K (Hartree): -437.839283
Internal energy at 298.15 K (Hartree): -437.832288
Enthalpy at 298.15 K (Hartree): -437.831344
Free energy at 298.15 K (Hartree): -437.870528
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1596.2078209891
Atomization energy at 298.15 K (kcal/mol): -1606.0390044921
Atomization enthalpy at 298.15 K (kcal/mol): -1614.928924495
Atomization free energy at 298.15 K (kcal/mol): -1486.051753584