Molecule SMILES: CCC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.97321, 0.79939, 0.69508
Dipole moment mu (Debye): 5.4874
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1661.3736
Zero-point vibrational energy (Hartree): 0.134807
Internal energy at 0 K (Hartree): -380.828871
Internal energy at 298.15 K (Hartree): -380.819208
Enthalpy at 298.15 K (Hartree): -380.818264
Free energy at 298.15 K (Hartree): -380.865707
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1714.0791115491
Atomization energy at 298.15 K (kcal/mol): -1723.1252812931
Atomization enthalpy at 298.15 K (kcal/mol): -1732.608197301
Atomization free energy at 298.15 K (kcal/mol): -1600.9499065021