Molecule SMILES: OCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.83657, 1.64043, 1.27083
Dipole moment mu (Debye): 2.023
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1004.3863
Zero-point vibrational energy (Hartree): 0.140577
Internal energy at 0 K (Hartree): -363.792448
Internal energy at 298.15 K (Hartree): -363.783694
Enthalpy at 298.15 K (Hartree): -363.78275
Free energy at 298.15 K (Hartree): -363.825813
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1606.999720771
Atomization energy at 298.15 K (kcal/mol): -1616.6156686871
Atomization enthalpy at 298.15 K (kcal/mol): -1626.099212204
Atomization free energy at 298.15 K (kcal/mol): -1494.186152751