Molecule SMILES: C1CN1CCC#CC#N
Rotational constants A, B, C (GHz): 8.30558, 0.49351, 0.48418
Dipole moment mu (Debye): 5.3418
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 2162.7627
Zero-point vibrational energy (Hartree): 0.135604
Internal energy at 0 K (Hartree): -380.826733
Internal energy at 298.15 K (Hartree): -380.817604
Enthalpy at 298.15 K (Hartree): -380.81666
Free energy at 298.15 K (Hartree): -380.861939
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1712.737497307
Atomization energy at 298.15 K (kcal/mol): -1722.1187568571
Atomization enthalpy at 298.15 K (kcal/mol): -1731.601672865
Atomization free energy at 298.15 K (kcal/mol): -1598.58545259