Molecule SMILES: C(COCCO)C(=O)N
Rotational constants A, B, C (GHz): 5.02114, 0.54144, 0.5044
Dipole moment mu (Debye): 3.0571
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 2125.77
Zero-point vibrational energy (Hartree): 0.168586
Internal energy at 0 K (Hartree): -477.443298
Internal energy at 298.15 K (Hartree): -477.432193
Enthalpy at 298.15 K (Hartree): -477.431249
Free energy at 298.15 K (Hartree): -477.482493
Heat capacity at 298.15 K (cal/mol K): 37.489
Atomization energy at 0 K (kcal/mol): -1837.8715770331
Atomization energy at 298.15 K (kcal/mol): -1848.677282013
Atomization enthalpy at 298.15 K (kcal/mol): -1859.939186036
Atomization free energy at 298.15 K (kcal/mol): -1705.706258962