Molecule SMILES: CCOCC(=O)N
Rotational constants A, B, C (GHz): 7.81861, 1.18276, 1.05662
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1099.2691
Zero-point vibrational energy (Hartree): 0.134589
Internal energy at 0 K (Hartree): -362.935404
Internal energy at 298.15 K (Hartree): -362.926652
Enthalpy at 298.15 K (Hartree): -362.925708
Free energy at 298.15 K (Hartree): -362.969766
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1463.8780955601
Atomization energy at 298.15 K (kcal/mol): -1472.605490732
Atomization enthalpy at 298.15 K (kcal/mol): -1481.496665753
Atomization free energy at 298.15 K (kcal/mol): -1360.561248746