Molecule SMILES: CC1OCCOC1=N
Rotational constants A, B, C (GHz): 2.93566, 2.26273, 1.3638
Dipole moment mu (Debye): 2.6348
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 903.0668
Zero-point vibrational energy (Hartree): 0.14317
Internal energy at 0 K (Hartree): -401.009214
Internal energy at 298.15 K (Hartree): -401.001667
Enthalpy at 298.15 K (Hartree): -401.000723
Free energy at 298.15 K (Hartree): -401.041229
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1606.346483902
Atomization energy at 298.15 K (kcal/mol): -1616.719207672
Atomization enthalpy at 298.15 K (kcal/mol): -1626.202751189
Atomization free energy at 298.15 K (kcal/mol): -1492.42975506