Molecule SMILES: O=CC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 2.67503, 0.82594, 0.65079
Dipole moment mu (Debye): 2.0291
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1554.0661
Zero-point vibrational energy (Hartree): 0.063699
Internal energy at 0 K (Hartree): -414.39524
Internal energy at 298.15 K (Hartree): -414.386434
Enthalpy at 298.15 K (Hartree): -414.38549
Free energy at 298.15 K (Hartree): -414.430367
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1306.323763349
Atomization energy at 298.15 K (kcal/mol): -1310.575764333
Atomization enthalpy at 298.15 K (kcal/mol): -1316.500704311
Atomization free energy at 298.15 K (kcal/mol): -1231.979007065