Molecule SMILES: C#CC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.55881, 2.08408, 1.40486
Dipole moment mu (Debye): 4.0037
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 909.5061
Zero-point vibrational energy (Hartree): 0.118188
Internal energy at 0 K (Hartree): -325.492508
Internal energy at 298.15 K (Hartree): -325.484731
Enthalpy at 298.15 K (Hartree): -325.483787
Free energy at 298.15 K (Hartree): -325.52456
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1555.803143988
Atomization energy at 298.15 K (kcal/mol): -1564.2556902181
Atomization enthalpy at 298.15 K (kcal/mol): -1572.553241725
Atomization free energy at 298.15 K (kcal/mol): -1455.7926420951