Molecule SMILES: CCOC(=N)OCC=O
Rotational constants A, B, C (GHz): 5.6032, 0.60552, 0.55213
Dipole moment mu (Debye): 1.5538
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1949.7222
Zero-point vibrational energy (Hartree): 0.143929
Internal energy at 0 K (Hartree): -476.234293
Internal energy at 298.15 K (Hartree): -476.223896
Enthalpy at 298.15 K (Hartree): -476.222952
Free energy at 298.15 K (Hartree): -476.27187
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1707.061678402
Atomization energy at 298.15 K (kcal/mol): -1716.5345542661
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6104662791
Atomization free energy at 298.15 K (kcal/mol): -1587.252012541