Molecule SMILES: OCC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.85149, 1.1482, 0.89662
Dipole moment mu (Debye): 2.5138
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1243.1513
Zero-point vibrational energy (Hartree): 0.112588
Internal energy at 0 K (Hartree): -453.942327
Internal energy at 298.15 K (Hartree): -453.933948
Enthalpy at 298.15 K (Hartree): -453.933004
Free energy at 298.15 K (Hartree): -453.975936
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1512.2646870411
Atomization energy at 298.15 K (kcal/mol): -1520.338217835
Atomization enthalpy at 298.15 K (kcal/mol): -1528.635141833
Atomization free energy at 298.15 K (kcal/mol): -1409.969424879