Molecule SMILES: C#CC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 3.90188, 1.09257, 1.00512
Dipole moment mu (Debye): 3.8337
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1168.1639
Zero-point vibrational energy (Hartree): 0.112368
Internal energy at 0 K (Hartree): -379.5963
Internal energy at 298.15 K (Hartree): -379.588455
Enthalpy at 298.15 K (Hartree): -379.587511
Free energy at 298.15 K (Hartree): -379.628851
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1568.481335824
Atomization energy at 298.15 K (kcal/mol): -1576.8912114421
Atomization enthalpy at 298.15 K (kcal/mol): -1585.18813544
Atomization free energy at 298.15 K (kcal/mol): -1466.0342164841