Molecule SMILES: CCOC(=N)CCO
Rotational constants A, B, C (GHz): 3.52319, 0.98982, 0.81569
Dipole moment mu (Debye): 1.6054
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1419.2649
Zero-point vibrational energy (Hartree): 0.164074
Internal energy at 0 K (Hartree): -402.20667
Internal energy at 298.15 K (Hartree): -402.196939
Enthalpy at 298.15 K (Hartree): -402.195995
Free energy at 298.15 K (Hartree): -402.242336
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1729.909281092
Atomization energy at 298.15 K (kcal/mol): -1740.688630694
Atomization enthalpy at 298.15 K (kcal/mol): -1751.358166221
Atomization free energy at 298.15 K (kcal/mol): -1604.912625837