Molecule SMILES: OCC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.01244, 1.41108, 1.13828
Dipole moment mu (Debye): 3.5253
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1143.6309
Zero-point vibrational energy (Hartree): 0.122767
Internal energy at 0 K (Hartree): -400.707898
Internal energy at 298.15 K (Hartree): -400.69872
Enthalpy at 298.15 K (Hartree): -400.697776
Free energy at 298.15 K (Hartree): -400.742225
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1650.4384037871
Atomization energy at 298.15 K (kcal/mol): -1658.900362652
Atomization enthalpy at 298.15 K (kcal/mol): -1667.790282655
Atomization free energy at 298.15 K (kcal/mol): -1542.472342792