Molecule SMILES: CCOC(=N)OC1CC1
Rotational constants A, B, C (GHz): 5.15782, 0.73349, 0.67721
Dipole moment mu (Debye): 1.253
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1722.7133
Zero-point vibrational energy (Hartree): 0.169337
Internal energy at 0 K (Hartree): -440.280135
Internal energy at 298.15 K (Hartree): -440.270352
Enthalpy at 298.15 K (Hartree): -440.269408
Free energy at 298.15 K (Hartree): -440.315928
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1872.161178829
Atomization energy at 298.15 K (kcal/mol): -1883.797078216
Atomization enthalpy at 298.15 K (kcal/mol): -1895.058982239
Atomization free energy at 298.15 K (kcal/mol): -1738.1170988121