Molecule SMILES: OC1COC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.96977, 1.63394, 1.25498
Dipole moment mu (Debye): 3.7317
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1047.9007
Zero-point vibrational energy (Hartree): 0.098153
Internal energy at 0 K (Hartree): -436.622494
Internal energy at 298.15 K (Hartree): -436.613631
Enthalpy at 298.15 K (Hartree): -436.612687
Free energy at 298.15 K (Hartree): -436.656645
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1460.5133923021
Atomization energy at 298.15 K (kcal/mol): -1467.395283505
Atomization enthalpy at 298.15 K (kcal/mol): -1475.099211498
Atomization free energy at 298.15 K (kcal/mol): -1365.5518278231