Molecule SMILES: CCCOCC(=O)N
Rotational constants A, B, C (GHz): 7.4246, 0.72154, 0.67233
Dipole moment mu (Debye): 4.0499
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1676.3849
Zero-point vibrational energy (Hartree): 0.162959
Internal energy at 0 K (Hartree): -402.223806
Internal energy at 298.15 K (Hartree): -402.213673
Enthalpy at 298.15 K (Hartree): -402.212729
Free energy at 298.15 K (Hartree): -402.260531
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1740.6622753161
Atomization energy at 298.15 K (kcal/mol): -1751.1893663
Atomization enthalpy at 298.15 K (kcal/mol): -1761.8589018271
Atomization free energy at 298.15 K (kcal/mol): -1616.3301520921