Molecule SMILES: CC(OC(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.47357, 0.96685, 0.91164
Dipole moment mu (Debye): 4.8908
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.3081
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1380.132
Zero-point vibrational energy (Hartree): 0.133322
Internal energy at 0 K (Hartree): -418.02321
Internal energy at 298.15 K (Hartree): -418.0132
Enthalpy at 298.15 K (Hartree): -418.012256
Free energy at 298.15 K (Hartree): -418.059207
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1699.3527303371
Atomization energy at 298.15 K (kcal/mol): -1708.180526949
Atomization enthalpy at 298.15 K (kcal/mol): -1717.663442957
Atomization free energy at 298.15 K (kcal/mol): -1585.4410215671