Molecule SMILES: CC(C)C(CC#N)C#N
Rotational constants A, B, C (GHz): 2.32146, 1.11474, 0.80093
Dipole moment mu (Debye): 6.2556
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.326
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1428.5619
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -382.108565
Internal energy at 298.15 K (Hartree): -382.098369
Enthalpy at 298.15 K (Hartree): -382.097425
Free energy at 298.15 K (Hartree): -382.144346
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1889.2469938811
Atomization energy at 298.15 K (kcal/mol): -1899.7358068161
Atomization enthalpy at 298.15 K (kcal/mol): -1910.404714834
Atomization free energy at 298.15 K (kcal/mol): -1762.0848050671