Molecule SMILES: CC(C)NC(CN)C#N
Rotational constants A, B, C (GHz): 1.7782, 1.1312, 0.83207
Dipole moment mu (Debye): 4.569
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1515.8279
Zero-point vibrational energy (Hartree): 0.193428
Internal energy at 0 K (Hartree): -400.531314
Internal energy at 298.15 K (Hartree): -400.520325
Enthalpy at 298.15 K (Hartree): -400.519381
Free energy at 298.15 K (Hartree): -400.567899
Heat capacity at 298.15 K (cal/mol K): 39.464
Atomization energy at 0 K (kcal/mol): -2005.23638495
Atomization energy at 298.15 K (kcal/mol): -2017.8926139711
Atomization enthalpy at 298.15 K (kcal/mol): -2030.340510004
Atomization free energy at 298.15 K (kcal/mol): -1858.2141637951