Molecule SMILES: CC#CC(=N)OCC#N
Rotational constants A, B, C (GHz): 3.46, 0.698, 0.58509
Dipole moment mu (Debye): 2.3325
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1811.8677
Zero-point vibrational energy (Hartree): 0.109977
Internal energy at 0 K (Hartree): -416.785829
Internal energy at 298.15 K (Hartree): -416.775877
Enthalpy at 298.15 K (Hartree): -416.774933
Free energy at 298.15 K (Hartree): -416.824903
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1550.736636322
Atomization energy at 298.15 K (kcal/mol): -1557.823722968
Atomization enthalpy at 298.15 K (kcal/mol): -1566.120646966
Atomization free energy at 298.15 K (kcal/mol): -1452.1267345171