Molecule SMILES: CCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.42315, 1.25044, 0.98498
Dipole moment mu (Debye): 5.9315
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.3291
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1169.3527
Zero-point vibrational energy (Hartree): 0.129826
Internal energy at 0 K (Hartree): -342.820932
Internal energy at 298.15 K (Hartree): -342.812078
Enthalpy at 298.15 K (Hartree): -342.811134
Free energy at 298.15 K (Hartree): -342.854942
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1612.9453685461
Atomization energy at 298.15 K (kcal/mol): -1621.610012818
Atomization enthalpy at 298.15 K (kcal/mol): -1630.50056033
Atomization free energy at 298.15 K (kcal/mol): -1507.1699414701