Molecule SMILES: CCOC(=N)C#CC#N
Rotational constants A, B, C (GHz): 4.70657, 0.61329, 0.54628
Dipole moment mu (Debye): 3.7901
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1919.957
Zero-point vibrational energy (Hartree): 0.111363
Internal energy at 0 K (Hartree): -416.799297
Internal energy at 298.15 K (Hartree): -416.789876
Enthalpy at 298.15 K (Hartree): -416.788932
Free energy at 298.15 K (Hartree): -416.834709
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1559.1879275341
Atomization energy at 298.15 K (kcal/mol): -1566.6082214591
Atomization enthalpy at 298.15 K (kcal/mol): -1574.905145457
Atomization free energy at 298.15 K (kcal/mol): -1458.280087771