Molecule SMILES: CC#CC(C)CC#N
Rotational constants A, B, C (GHz): 5.78316, 0.83985, 0.75866
Dipole moment mu (Debye): 4.3385
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1471.7325
Zero-point vibrational energy (Hartree): 0.140056
Internal energy at 0 K (Hartree): -326.728243
Internal energy at 298.15 K (Hartree): -326.718536
Enthalpy at 298.15 K (Hartree): -326.717592
Free energy at 298.15 K (Hartree): -326.764583
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1703.3863581891
Atomization energy at 298.15 K (kcal/mol): -1712.404917537
Atomization enthalpy at 298.15 K (kcal/mol): -1721.888461054
Atomization free energy at 298.15 K (kcal/mol): -1592.6956531161