Molecule SMILES: CCOCC1NC1C=O
Rotational constants A, B, C (GHz): 4.54222, 0.6199, 0.57164
Dipole moment mu (Debye): 2.6023
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1943.0794
Zero-point vibrational energy (Hartree): 0.16842
Internal energy at 0 K (Hartree): -440.256627
Internal energy at 298.15 K (Hartree): -440.246437
Enthalpy at 298.15 K (Hartree): -440.245493
Free energy at 298.15 K (Hartree): -440.293485
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1857.409697257
Atomization energy at 298.15 K (kcal/mol): -1868.790200481
Atomization enthalpy at 298.15 K (kcal/mol): -1880.052104504
Atomization free energy at 298.15 K (kcal/mol): -1724.033914325