Molecule SMILES: CC(C#C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.11892, 2.09359, 1.50261
Dipole moment mu (Debye): 4.3205
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.3127
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 888.8738
Zero-point vibrational energy (Hartree): 0.081378
Internal energy at 0 K (Hartree): -340.357948
Internal energy at 298.15 K (Hartree): -340.349655
Enthalpy at 298.15 K (Hartree): -340.348711
Free energy at 298.15 K (Hartree): -340.390469
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1323.1039815181
Atomization energy at 298.15 K (kcal/mol): -1328.566447363
Atomization enthalpy at 298.15 K (kcal/mol): -1335.085010855
Atomization free energy at 298.15 K (kcal/mol): -1243.1361170851