Molecule SMILES: CC(C)OCCC(=O)N
Rotational constants A, B, C (GHz): 4.37354, 0.60473, 0.55055
Dipole moment mu (Debye): 2.5491
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 2035.4227
Zero-point vibrational energy (Hartree): 0.19082
Internal energy at 0 K (Hartree): -441.524025
Internal energy at 298.15 K (Hartree): -441.512388
Enthalpy at 298.15 K (Hartree): -441.511444
Free energy at 298.15 K (Hartree): -441.563561
Heat capacity at 298.15 K (cal/mol K): 40.002
Atomization energy at 0 K (kcal/mol): -2024.8617289251
Atomization energy at 298.15 K (kcal/mol): -2037.111332114
Atomization enthalpy at 298.15 K (kcal/mol): -2049.559228147
Atomization free energy at 298.15 K (kcal/mol): -1879.795453323