Molecule SMILES: CCOC(=N)COC
Rotational constants A, B, C (GHz): 6.54899, 0.83781, 0.75687
Dipole moment mu (Debye): 2.1665
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1530.0349
Zero-point vibrational energy (Hartree): 0.163345
Internal energy at 0 K (Hartree): -402.199112
Internal energy at 298.15 K (Hartree): -402.189285
Enthalpy at 298.15 K (Hartree): -402.188341
Free energy at 298.15 K (Hartree): -402.234821
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1725.16656807
Atomization energy at 298.15 K (kcal/mol): -1735.885676808
Atomization enthalpy at 298.15 K (kcal/mol): -1746.555212335
Atomization free energy at 298.15 K (kcal/mol): -1600.196895702