Molecule SMILES: CC#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.31197, 1.29255, 1.00201
Dipole moment mu (Debye): 2.2474
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1175.9833
Zero-point vibrational energy (Hartree): 0.116267
Internal energy at 0 K (Hartree): -325.434915
Internal energy at 298.15 K (Hartree): -325.426038
Enthalpy at 298.15 K (Hartree): -325.425093
Free energy at 298.15 K (Hartree): -325.469848
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1519.663018151
Atomization energy at 298.15 K (kcal/mol): -1527.4253044811
Atomization enthalpy at 298.15 K (kcal/mol): -1535.722228479
Atomization free energy at 298.15 K (kcal/mol): -1421.4603696871