Molecule SMILES: CC(C#N)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.73273, 1.32791, 1.01942
Dipole moment mu (Debye): 2.8533
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1170.2363
Zero-point vibrational energy (Hartree): 0.134313
Internal energy at 0 K (Hartree): -380.822619
Internal energy at 298.15 K (Hartree): -380.81334
Enthalpy at 298.15 K (Hartree): -380.812396
Free energy at 298.15 K (Hartree): -380.856649
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1710.155925281
Atomization energy at 298.15 K (kcal/mol): -1719.443058481
Atomization enthalpy at 298.15 K (kcal/mol): -1728.925974489
Atomization free energy at 298.15 K (kcal/mol): -1595.26592998