Molecule SMILES: C#CC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.49137, 1.33664, 1.03121
Dipole moment mu (Debye): 2.5123
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1126.9649
Zero-point vibrational energy (Hartree): 0.087673
Internal energy at 0 K (Hartree): -378.441691
Internal energy at 298.15 K (Hartree): -378.433207
Enthalpy at 298.15 K (Hartree): -378.432263
Free energy at 298.15 K (Hartree): -378.475
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1471.8054167571
Atomization energy at 298.15 K (kcal/mol): -1478.0372086361
Atomization enthalpy at 298.15 K (kcal/mol): -1485.148140624
Atomization free energy at 298.15 K (kcal/mol): -1383.2049110111