Molecule SMILES: N#CC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.22438, 2.04104, 1.21253
Dipole moment mu (Debye): 5.222
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 977.4134
Zero-point vibrational energy (Hartree): 0.101916
Internal energy at 0 K (Hartree): -395.655003
Internal energy at 298.15 K (Hartree): -395.647756
Enthalpy at 298.15 K (Hartree): -395.646811
Free energy at 298.15 K (Hartree): -395.686729
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1456.713825307
Atomization energy at 298.15 K (kcal/mol): -1464.6097710541
Atomization enthalpy at 298.15 K (kcal/mol): -1472.313071538
Atomization free energy at 298.15 K (kcal/mol): -1360.126385009