Molecule SMILES: O=CC(CCC#N)C#N
Rotational constants A, B, C (GHz): 2.36564, 0.91965, 0.69302
Dipole moment mu (Debye): 3.9121
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1515.0754
Zero-point vibrational energy (Hartree): 0.110707
Internal energy at 0 K (Hartree): -416.841557
Internal energy at 298.15 K (Hartree): -416.832117
Enthalpy at 298.15 K (Hartree): -416.831172
Free energy at 298.15 K (Hartree): -416.877372
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1585.7064578741
Atomization energy at 298.15 K (kcal/mol): -1593.1148291281
Atomization enthalpy at 298.15 K (kcal/mol): -1601.411125617
Atomization free energy at 298.15 K (kcal/mol): -1485.051504238