Molecule SMILES: C#CC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.23671, 1.64916, 1.21714
Dipole moment mu (Debye): 3.8445
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1028.5736
Zero-point vibrational energy (Hartree): 0.101033
Internal energy at 0 K (Hartree): -395.703774
Internal energy at 298.15 K (Hartree): -395.695696
Enthalpy at 298.15 K (Hartree): -395.694752
Free energy at 298.15 K (Hartree): -395.736573
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1487.318066746
Atomization energy at 298.15 K (kcal/mol): -1494.6925525141
Atomization enthalpy at 298.15 K (kcal/mol): -1502.396480507
Atomization free energy at 298.15 K (kcal/mol): -1391.4039436051