Molecule SMILES: CC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 4.2885, 1.31874, 1.24505
Dipole moment mu (Debye): 3.7186
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1000.4628
Zero-point vibrational energy (Hartree): 0.117101
Internal energy at 0 K (Hartree): -325.500228
Internal energy at 298.15 K (Hartree): -325.491999
Enthalpy at 298.15 K (Hartree): -325.491055
Free energy at 298.15 K (Hartree): -325.532571
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1560.647513468
Atomization energy at 298.15 K (kcal/mol): -1568.8164256301
Atomization enthalpy at 298.15 K (kcal/mol): -1577.113977137
Atomization free energy at 298.15 K (kcal/mol): -1460.8196166941