Molecule SMILES: OC1C(CC#N)C1C#C
Rotational constants A, B, C (GHz): 3.0166, 1.0116, 0.91803
Dipole moment mu (Debye): 5.0153
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1288.3806
Zero-point vibrational energy (Hartree): 0.121963
Internal energy at 0 K (Hartree): -400.710022
Internal energy at 298.15 K (Hartree): -400.700581
Enthalpy at 298.15 K (Hartree): -400.699637
Free energy at 298.15 K (Hartree): -400.745274
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1651.771232903
Atomization energy at 298.15 K (kcal/mol): -1660.0681569011
Atomization enthalpy at 298.15 K (kcal/mol): -1668.958076904
Atomization free energy at 298.15 K (kcal/mol): -1544.3856177331