Molecule SMILES: CC(CC#N)C(C)(C)C
Rotational constants A, B, C (GHz): 2.74688, 0.93688, 0.85493
Dipole moment mu (Debye): 4.2271
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1496.269
Zero-point vibrational energy (Hartree): 0.214831
Internal energy at 0 K (Hartree): -368.445236
Internal energy at 298.15 K (Hartree): -368.434077
Enthalpy at 298.15 K (Hartree): -368.433133
Free energy at 298.15 K (Hartree): -368.48137
Heat capacity at 298.15 K (cal/mol K): 41.564
Atomization energy at 0 K (kcal/mol): -2248.430007936
Atomization energy at 298.15 K (kcal/mol): -2262.7579209331
Atomization enthalpy at 298.15 K (kcal/mol): -2276.391808976
Atomization free energy at 298.15 K (kcal/mol): -2088.3700322881