Molecule SMILES: OC(C#C)C#N
Rotational constants A, B, C (GHz): 5.7683, 2.8663, 2.03108
Dipole moment mu (Debye): 3.263
Isotropic polarizability alpha (Bohr^3): 45.03
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 566.4572
Zero-point vibrational energy (Hartree): 0.05969
Internal energy at 0 K (Hartree): -284.048718
Internal energy at 298.15 K (Hartree): -284.042467
Enthalpy at 298.15 K (Hartree): -284.041523
Free energy at 298.15 K (Hartree): -284.078408
Heat capacity at 298.15 K (cal/mol K): 21.363
Atomization energy at 0 K (kcal/mol): -949.026413839
Atomization energy at 298.15 K (kcal/mol): -953.103339812
Atomization enthalpy at 298.15 K (kcal/mol): -957.844170307
Atomization free energy at 298.15 K (kcal/mol): -892.27387237