Molecule SMILES: N#CC1CCC2CC2N1
Rotational constants A, B, C (GHz): 3.58369, 1.17512, 0.98399
Dipole moment mu (Debye): 4.3791
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1209.8384
Zero-point vibrational energy (Hartree): 0.162374
Internal energy at 0 K (Hartree): -382.072375
Internal energy at 298.15 K (Hartree): -382.06448
Enthalpy at 298.15 K (Hartree): -382.063536
Free energy at 298.15 K (Hartree): -382.104826
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1866.5374431711
Atomization energy at 298.15 K (kcal/mol): -1878.4701543151
Atomization enthalpy at 298.15 K (kcal/mol): -1889.139062333
Atomization free energy at 298.15 K (kcal/mol): -1737.285649387