Molecule SMILES: CC(C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.74993, 1.83258, 1.33665
Dipole moment mu (Debye): 5.0145
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 979.1211
Zero-point vibrational energy (Hartree): 0.153223
Internal energy at 0 K (Hartree): -343.975819
Internal energy at 298.15 K (Hartree): -343.967155
Enthalpy at 298.15 K (Hartree): -343.966211
Free energy at 298.15 K (Hartree): -344.008876
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1709.7957351151
Atomization energy at 298.15 K (kcal/mol): -1720.3567115851
Atomization enthalpy at 298.15 K (kcal/mol): -1730.433251107
Atomization free energy at 298.15 K (kcal/mol): -1590.0513301901