Molecule SMILES: N#CC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.53214, 1.3316, 1.03553
Dipole moment mu (Debye): 4.5266
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.328
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1106.3395
Zero-point vibrational energy (Hartree): 0.077238
Internal energy at 0 K (Hartree): -394.540386
Internal energy at 298.15 K (Hartree): -394.532237
Enthalpy at 298.15 K (Hartree): -394.531293
Free energy at 298.15 K (Hartree): -394.573527
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1385.133246168
Atomization energy at 298.15 K (kcal/mol): -1390.6860733091
Atomization enthalpy at 298.15 K (kcal/mol): -1397.204009292
Atomization free energy at 298.15 K (kcal/mol): -1302.8046928771