Molecule SMILES: CC(O)C1COC(C)=N1
Rotational constants A, B, C (GHz): 3.03676, 1.12694, 1.01777
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1280.9282
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -440.317214
Internal energy at 298.15 K (Hartree): -440.307742
Enthalpy at 298.15 K (Hartree): -440.306798
Free energy at 298.15 K (Hartree): -440.351758
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1895.4285850401
Atomization energy at 298.15 K (kcal/mol): -1907.2596397261
Atomization enthalpy at 298.15 K (kcal/mol): -1918.521543749
Atomization free energy at 298.15 K (kcal/mol): -1760.6007462821