Molecule SMILES: C#CC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 2.52585, 1.34373, 1.01949
Dipole moment mu (Debye): 1.2752
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1115.6535
Zero-point vibrational energy (Hartree): 0.075989
Internal energy at 0 K (Hartree): -394.473927
Internal energy at 298.15 K (Hartree): -394.465577
Enthalpy at 298.15 K (Hartree): -394.464632
Free energy at 298.15 K (Hartree): -394.507177
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1343.429625537
Atomization energy at 298.15 K (kcal/mol): -1348.8563233691
Atomization enthalpy at 298.15 K (kcal/mol): -1355.373631843
Atomization free energy at 298.15 K (kcal/mol): -1261.1694707271