Molecule SMILES: CN(C)C(C)(CN)C#N
Rotational constants A, B, C (GHz): 1.78768, 1.50423, 1.21623
Dipole moment mu (Debye): 3.6533
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1214.3158
Zero-point vibrational energy (Hartree): 0.19257
Internal energy at 0 K (Hartree): -400.518487
Internal energy at 298.15 K (Hartree): -400.507454
Enthalpy at 298.15 K (Hartree): -400.50651
Free energy at 298.15 K (Hartree): -400.554145
Heat capacity at 298.15 K (cal/mol K): 40.25
Atomization energy at 0 K (kcal/mol): -1997.187327007
Atomization energy at 298.15 K (kcal/mol): -2009.8159456321
Atomization enthalpy at 298.15 K (kcal/mol): -2022.263841665
Atomization free energy at 298.15 K (kcal/mol): -1849.583405009