Molecule SMILES: COC1COC(=N)C1
Rotational constants A, B, C (GHz): 4.45932, 1.39496, 1.26346
Dipole moment mu (Debye): 4.0208
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1008.6906
Zero-point vibrational energy (Hartree): 0.142601
Internal energy at 0 K (Hartree): -401.00871
Internal energy at 298.15 K (Hartree): -401.000908
Enthalpy at 298.15 K (Hartree): -400.999964
Free energy at 298.15 K (Hartree): -401.041302
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1606.0302193661
Atomization energy at 298.15 K (kcal/mol): -1616.242928341
Atomization enthalpy at 298.15 K (kcal/mol): -1625.726471858
Atomization free energy at 298.15 K (kcal/mol): -1492.475563217