Molecule SMILES: N#CC1CC2(CC2)CN1
Rotational constants A, B, C (GHz): 3.81426, 1.03533, 0.93184
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1286.9843
Zero-point vibrational energy (Hartree): 0.161569
Internal energy at 0 K (Hartree): -382.069349
Internal energy at 298.15 K (Hartree): -382.061108
Enthalpy at 298.15 K (Hartree): -382.060164
Free energy at 298.15 K (Hartree): -382.103488
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1864.638600937
Atomization energy at 298.15 K (kcal/mol): -1876.3541939671
Atomization enthalpy at 298.15 K (kcal/mol): -1887.023101985
Atomization free energy at 298.15 K (kcal/mol): -1736.4460423451