Molecule SMILES: C#CC(OCC#N)C#N
Rotational constants A, B, C (GHz): 2.6925, 0.95109, 0.73349
Dipole moment mu (Debye): 3.9261
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1432.3032
Zero-point vibrational energy (Hartree): 0.086222
Internal energy at 0 K (Hartree): -415.560107
Internal energy at 298.15 K (Hartree): -415.550886
Enthalpy at 298.15 K (Hartree): -415.549942
Free energy at 298.15 K (Hartree): -415.595326
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1409.4366697381
Atomization energy at 298.15 K (kcal/mol): -1415.205359975
Atomization enthalpy at 298.15 K (kcal/mol): -1422.316291963
Atomization free energy at 298.15 K (kcal/mol): -1321.77868251