Molecule SMILES: C1C(CO1)OCCC#N
Rotational constants A, B, C (GHz): 6.78959, 0.58793, 0.56359
Dipole moment mu (Debye): 2.3395
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1877.5038
Zero-point vibrational energy (Hartree): 0.146661
Internal energy at 0 K (Hartree): -439.062745
Internal energy at 298.15 K (Hartree): -439.053425
Enthalpy at 298.15 K (Hartree): -439.05248
Free energy at 298.15 K (Hartree): -439.098775
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1736.0896172331
Atomization energy at 298.15 K (kcal/mol): -1746.238947799
Atomization enthalpy at 298.15 K (kcal/mol): -1756.314232303
Atomization free energy at 298.15 K (kcal/mol): -1615.565218621