Molecule SMILES: O=CC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 2.71998, 1.2751, 1.05252
Dipole moment mu (Debye): 2.4097
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1130.6457
Zero-point vibrational energy (Hartree): 0.098217
Internal energy at 0 K (Hartree): -399.521432
Internal energy at 298.15 K (Hartree): -399.512695
Enthalpy at 298.15 K (Hartree): -399.511751
Free energy at 298.15 K (Hartree): -399.554948
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1533.7719305071
Atomization energy at 298.15 K (kcal/mol): -1540.733515353
Atomization enthalpy at 298.15 K (kcal/mol): -1548.437443346
Atomization free energy at 298.15 K (kcal/mol): -1438.6679214851