Molecule SMILES: CCOC(C)CC(N)=O
Rotational constants A, B, C (GHz): 2.27957, 0.99684, 0.73594
Dipole moment mu (Debye): 4.2599
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1585.9383
Zero-point vibrational energy (Hartree): 0.191946
Internal energy at 0 K (Hartree): -441.526276
Internal energy at 298.15 K (Hartree): -441.515231
Enthalpy at 298.15 K (Hartree): -441.514287
Free energy at 298.15 K (Hartree): -441.563756
Heat capacity at 298.15 K (cal/mol K): 39.278
Atomization energy at 0 K (kcal/mol): -2026.2742516841
Atomization energy at 298.15 K (kcal/mol): -2038.8953402011
Atomization enthalpy at 298.15 K (kcal/mol): -2051.343236234
Atomization free energy at 298.15 K (kcal/mol): -1879.9178175781