Molecule SMILES: CCC1(CN1)C#CC#N
Rotational constants A, B, C (GHz): 2.85059, 0.86092, 0.71473
Dipole moment mu (Debye): 6.1475
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1564.5844
Zero-point vibrational energy (Hartree): 0.135382
Internal energy at 0 K (Hartree): -380.835239
Internal energy at 298.15 K (Hartree): -380.825957
Enthalpy at 298.15 K (Hartree): -380.825012
Free energy at 298.15 K (Hartree): -380.869965
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1718.075088861
Atomization energy at 298.15 K (kcal/mol): -1727.3603395341
Atomization enthalpy at 298.15 K (kcal/mol): -1736.842628033
Atomization free energy at 298.15 K (kcal/mol): -1603.621839824