Molecule SMILES: C#CC#CC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.40153, 0.8344, 0.70704
Dipole moment mu (Debye): 4.0937
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1529.2204
Zero-point vibrational energy (Hartree): 0.09905
Internal energy at 0 K (Hartree): -362.356233
Internal energy at 298.15 K (Hartree): -362.347462
Enthalpy at 298.15 K (Hartree): -362.346518
Free energy at 298.15 K (Hartree): -362.390115
Heat capacity at 298.15 K (cal/mol K): 31.93
Atomization energy at 0 K (kcal/mol): -1566.783923979
Atomization energy at 298.15 K (kcal/mol): -1573.7248010281
Atomization enthalpy at 298.15 K (kcal/mol): -1581.428729021
Atomization free energy at 298.15 K (kcal/mol): -1472.1656069231