Molecule SMILES: CC(C)(C)C(C#N)C#N
Rotational constants A, B, C (GHz): 1.79871, 1.63214, 1.07089
Dipole moment mu (Debye): 4.5091
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.3313
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1197.0545
Zero-point vibrational energy (Hartree): 0.15674
Internal energy at 0 K (Hartree): -382.105873
Internal energy at 298.15 K (Hartree): -382.095679
Enthalpy at 298.15 K (Hartree): -382.094734
Free energy at 298.15 K (Hartree): -382.14054
Heat capacity at 298.15 K (cal/mol K): 37.138
Atomization energy at 0 K (kcal/mol): -1887.557739653
Atomization energy at 298.15 K (kcal/mol): -1898.0478076061
Atomization enthalpy at 298.15 K (kcal/mol): -1908.716088115
Atomization free energy at 298.15 K (kcal/mol): -1759.6965058131