Molecule SMILES: COCC(N)C#CC#N
Rotational constants A, B, C (GHz): 2.25514, 0.80773, 0.6152
Dipole moment mu (Debye): 4.7093
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1754.5225
Zero-point vibrational energy (Hartree): 0.134709
Internal energy at 0 K (Hartree): -417.971488
Internal energy at 298.15 K (Hartree): -417.961251
Enthalpy at 298.15 K (Hartree): -417.960307
Free energy at 298.15 K (Hartree): -418.007899
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1666.8967098391
Atomization energy at 298.15 K (kcal/mol): -1675.582061908
Atomization enthalpy at 298.15 K (kcal/mol): -1685.064977916
Atomization free energy at 298.15 K (kcal/mol): -1553.244789795