Molecule SMILES: C#CC1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 5.77504, 0.99068, 0.92875
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1240.519
Zero-point vibrational energy (Hartree): 0.122279
Internal energy at 0 K (Hartree): -363.494243
Internal energy at 298.15 K (Hartree): -363.485881
Enthalpy at 298.15 K (Hartree): -363.484937
Free energy at 298.15 K (Hartree): -363.526994
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1653.043821155
Atomization energy at 298.15 K (kcal/mol): -1662.0184548731
Atomization enthalpy at 298.15 K (kcal/mol): -1670.908374876
Atomization free energy at 298.15 K (kcal/mol): -1544.3448296481