Molecule SMILES: CC(C)C1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.11859, 1.23151, 1.04734
Dipole moment mu (Debye): 3.593
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1287.3596
Zero-point vibrational energy (Hartree): 0.181759
Internal energy at 0 K (Hartree): -383.267285
Internal energy at 298.15 K (Hartree): -383.257372
Enthalpy at 298.15 K (Hartree): -383.256428
Free energy at 298.15 K (Hartree): -383.302459
Heat capacity at 298.15 K (cal/mol K): 36.712
Atomization energy at 0 K (kcal/mol): -1988.5026024471
Atomization energy at 298.15 K (kcal/mol): -2000.9461059171
Atomization enthalpy at 298.15 K (kcal/mol): -2012.801005945
Atomization free energy at 298.15 K (kcal/mol): -1847.5885538981