Molecule SMILES: CCC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.14139, 0.78894, 0.66749
Dipole moment mu (Debye): 3.636
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1672.2878
Zero-point vibrational energy (Hartree): 0.122183
Internal energy at 0 K (Hartree): -400.708743
Internal energy at 298.15 K (Hartree): -400.699251
Enthalpy at 298.15 K (Hartree): -400.698307
Free energy at 298.15 K (Hartree): -400.745408
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1650.9686488921
Atomization energy at 298.15 K (kcal/mol): -1659.2335699311
Atomization enthalpy at 298.15 K (kcal/mol): -1668.123489934
Atomization free energy at 298.15 K (kcal/mol): -1544.4697039391