Molecule SMILES: CC(C)(CC#N)CC#N
Rotational constants A, B, C (GHz): 4.15777, 0.842, 0.83336
Dipole moment mu (Debye): 2.9516
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.3297
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1410.1788
Zero-point vibrational energy (Hartree): 0.157434
Internal energy at 0 K (Hartree): -382.114361
Internal energy at 298.15 K (Hartree): -382.104302
Enthalpy at 298.15 K (Hartree): -382.103357
Free energy at 298.15 K (Hartree): -382.149315
Heat capacity at 298.15 K (cal/mol K): 36.308
Atomization energy at 0 K (kcal/mol): -1892.884036045
Atomization energy at 298.15 K (kcal/mol): -1903.4588177131
Atomization enthalpy at 298.15 K (kcal/mol): -1914.127098222
Atomization free energy at 298.15 K (kcal/mol): -1765.2028972881