Molecule SMILES: C#CC1CC1C#N
Rotational constants A, B, C (GHz): 3.89424, 2.41376, 1.64903
Dipole moment mu (Debye): 4.0519
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 725.5233
Zero-point vibrational energy (Hartree): 0.089468
Internal energy at 0 K (Hartree): -286.206129
Internal energy at 298.15 K (Hartree): -286.199427
Enthalpy at 298.15 K (Hartree): -286.198483
Free energy at 298.15 K (Hartree): -286.236765
Heat capacity at 298.15 K (cal/mol K): 24.275
Atomization energy at 0 K (kcal/mol): -1280.288414939
Atomization energy at 298.15 K (kcal/mol): -1286.7492476031
Atomization enthalpy at 298.15 K (kcal/mol): -1293.268438604
Atomization free energy at 298.15 K (kcal/mol): -1201.887440479