Molecule SMILES: C1OC11CN=C2OCC12
Rotational constants A, B, C (GHz): 3.22415, 1.56091, 1.19657
Dipole moment mu (Debye): 2.7439
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1005.9561
Zero-point vibrational energy (Hartree): 0.125356
Internal energy at 0 K (Hartree): -437.829969
Internal energy at 298.15 K (Hartree): -437.823015
Enthalpy at 298.15 K (Hartree): -437.82207
Free energy at 298.15 K (Hartree): -437.861397
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1590.3632021631
Atomization energy at 298.15 K (kcal/mol): -1600.220113535
Atomization enthalpy at 298.15 K (kcal/mol): -1609.109406029
Atomization free energy at 298.15 K (kcal/mol): -1480.3219689051