Molecule SMILES: CC(CC(C)(C)C)C#N
Rotational constants A, B, C (GHz): 2.29311, 1.06196, 0.88473
Dipole moment mu (Debye): 3.8756
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.3048
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1472.9298
Zero-point vibrational energy (Hartree): 0.214747
Internal energy at 0 K (Hartree): -368.447664
Internal energy at 298.15 K (Hartree): -368.436452
Enthalpy at 298.15 K (Hartree): -368.435508
Free energy at 298.15 K (Hartree): -368.484223
Heat capacity at 298.15 K (cal/mol K): 41.533
Atomization energy at 0 K (kcal/mol): -2249.953599788
Atomization energy at 298.15 K (kcal/mol): -2264.2482548081
Atomization enthalpy at 298.15 K (kcal/mol): -2277.882142851
Atomization free energy at 298.15 K (kcal/mol): -2090.1603154651