Molecule SMILES: N#CC1CC1N1CCC1
Rotational constants A, B, C (GHz): 2.96224, 1.22017, 0.96882
Dipole moment mu (Debye): 4.3522
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1242.5974
Zero-point vibrational energy (Hartree): 0.160195
Internal energy at 0 K (Hartree): -382.039298
Internal energy at 298.15 K (Hartree): -382.030781
Enthalpy at 298.15 K (Hartree): -382.029837
Free energy at 298.15 K (Hartree): -382.073329
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1845.781327978
Atomization energy at 298.15 K (kcal/mol): -1857.323728524
Atomization enthalpy at 298.15 K (kcal/mol): -1867.992636542
Atomization free energy at 298.15 K (kcal/mol): -1717.520998414