Molecule SMILES: CC#CC(C)(N)CC#N
Rotational constants A, B, C (GHz): 3.59893, 0.77727, 0.74254
Dipole moment mu (Debye): 5.5857
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1604.7075
Zero-point vibrational energy (Hartree): 0.156703
Internal energy at 0 K (Hartree): -382.061786
Internal energy at 298.15 K (Hartree): -382.050793
Enthalpy at 298.15 K (Hartree): -382.049849
Free energy at 298.15 K (Hartree): -382.09947
Heat capacity at 298.15 K (cal/mol K): 38.227
Atomization energy at 0 K (kcal/mol): -1859.89275037
Atomization energy at 298.15 K (kcal/mol): -1869.8814386321
Atomization enthalpy at 298.15 K (kcal/mol): -1880.55034665
Atomization free energy at 298.15 K (kcal/mol): -1733.9247111831