Molecule SMILES: COC(C)COC(C)=N
Rotational constants A, B, C (GHz): 3.27694, 0.74966, 0.74643
Dipole moment mu (Debye): 1.2425
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1702.8897
Zero-point vibrational energy (Hartree): 0.190964
Internal energy at 0 K (Hartree): -441.489405
Internal energy at 298.15 K (Hartree): -441.478159
Enthalpy at 298.15 K (Hartree): -441.477214
Free energy at 298.15 K (Hartree): -441.527176
Heat capacity at 298.15 K (cal/mol K): 38.849
Atomization energy at 0 K (kcal/mol): -2003.137367345
Atomization energy at 298.15 K (kcal/mol): -2015.6323265531
Atomization enthalpy at 298.15 K (kcal/mol): -2028.079595077
Atomization free energy at 298.15 K (kcal/mol): -1856.963538358