Molecule SMILES: O=CCC1OC1CC#N
Rotational constants A, B, C (GHz): 5.83502, 0.63943, 0.62422
Dipole moment mu (Debye): 3.0298
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1706.8346
Zero-point vibrational energy (Hartree): 0.121686
Internal energy at 0 K (Hartree): -437.880849
Internal energy at 298.15 K (Hartree): -437.871532
Enthalpy at 298.15 K (Hartree): -437.870588
Free energy at 298.15 K (Hartree): -437.917109
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1622.2908600831
Atomization energy at 298.15 K (kcal/mol): -1630.664967688
Atomization enthalpy at 298.15 K (kcal/mol): -1639.554887691
Atomization free energy at 298.15 K (kcal/mol): -1515.281750313