Molecule SMILES: CC1(CN1)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.32112, 1.52594, 1.20297
Dipole moment mu (Debye): 2.6118
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1117.2761
Zero-point vibrational energy (Hartree): 0.158207
Internal energy at 0 K (Hartree): -381.982728
Internal energy at 298.15 K (Hartree): -381.973628
Enthalpy at 298.15 K (Hartree): -381.972684
Free energy at 298.15 K (Hartree): -382.016246
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -1810.283143848
Atomization energy at 298.15 K (kcal/mol): -1821.4597066471
Atomization enthalpy at 298.15 K (kcal/mol): -1832.128614665
Atomization free energy at 298.15 K (kcal/mol): -1681.7009021671