Molecule SMILES: CCOC(=NCCO)C
Rotational constants A, B, C (GHz): 2.32025, 0.86118, 0.6499
Dipole moment mu (Debye): 2.7206
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1771.3374
Zero-point vibrational energy (Hartree): 0.191443
Internal energy at 0 K (Hartree): -441.495622
Internal energy at 298.15 K (Hartree): -441.484446
Enthalpy at 298.15 K (Hartree): -441.483501
Free energy at 298.15 K (Hartree): -441.53356
Heat capacity at 298.15 K (cal/mol K): 38.789
Atomization energy at 0 K (kcal/mol): -2007.0385907981
Atomization energy at 298.15 K (kcal/mol): -2019.5774756361
Atomization enthalpy at 298.15 K (kcal/mol): -2032.02474416
Atomization free energy at 298.15 K (kcal/mol): -1860.969555814