Molecule SMILES: N#CC1CN1C1CCC1
Rotational constants A, B, C (GHz): 2.94726, 1.15555, 0.93337
Dipole moment mu (Debye): 3.06
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1285.3221
Zero-point vibrational energy (Hartree): 0.159849
Internal energy at 0 K (Hartree): -382.040958
Internal energy at 298.15 K (Hartree): -382.032436
Enthalpy at 298.15 K (Hartree): -382.031491
Free energy at 298.15 K (Hartree): -382.07494
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1846.822992918
Atomization energy at 298.15 K (kcal/mol): -1858.362255919
Atomization enthalpy at 298.15 K (kcal/mol): -1869.030536428
Atomization free energy at 298.15 K (kcal/mol): -1718.531915413