Molecule SMILES: COC(CN)(C#N)C#N
Rotational constants A, B, C (GHz): 1.78472, 1.40287, 1.33489
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1126.6311
Zero-point vibrational energy (Hartree): 0.122347
Internal energy at 0 K (Hartree): -434.05607
Internal energy at 298.15 K (Hartree): -434.046023
Enthalpy at 298.15 K (Hartree): -434.045078
Free energy at 298.15 K (Hartree): -434.090956
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1571.368504733
Atomization energy at 298.15 K (kcal/mol): -1579.2839032591
Atomization enthalpy at 298.15 K (kcal/mol): -1588.173195753
Atomization free energy at 298.15 K (kcal/mol): -1463.1370074311