Molecule SMILES: CC(=O)OCCC(=O)N
Rotational constants A, B, C (GHz): 5.0666, 0.63061, 0.56982
Dipole moment mu (Debye): 5.3248
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1880.159
Zero-point vibrational energy (Hartree): 0.144412
Internal energy at 0 K (Hartree): -476.298037
Internal energy at 298.15 K (Hartree): -476.287054
Enthalpy at 298.15 K (Hartree): -476.28611
Free energy at 298.15 K (Hartree): -476.337965
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1747.0616120981
Atomization energy at 298.15 K (kcal/mol): -1756.166767688
Atomization enthalpy at 298.15 K (kcal/mol): -1766.242679701
Atomization free energy at 298.15 K (kcal/mol): -1628.727219896