Molecule SMILES: CCOC(=N)OC(C)C
Rotational constants A, B, C (GHz): 2.50882, 0.96042, 0.7825
Dipole moment mu (Debye): 2.3208
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1585.3864
Zero-point vibrational energy (Hartree): 0.191397
Internal energy at 0 K (Hartree): -441.511631
Internal energy at 298.15 K (Hartree): -441.50065
Enthalpy at 298.15 K (Hartree): -441.499706
Free energy at 298.15 K (Hartree): -441.548571
Heat capacity at 298.15 K (cal/mol K): 38.9
Atomization energy at 0 K (kcal/mol): -2017.0843823791
Atomization energy at 298.15 K (kcal/mol): -2029.7456314721
Atomization enthalpy at 298.15 K (kcal/mol): -2042.193527505
Atomization free energy at 298.15 K (kcal/mol): -1870.389093413