Molecule SMILES: N#CC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.31556, 1.51091, 1.29652
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 992.5187
Zero-point vibrational energy (Hartree): 0.138861
Internal energy at 0 K (Hartree): -380.827309
Internal energy at 298.15 K (Hartree): -380.820608
Enthalpy at 298.15 K (Hartree): -380.819664
Free energy at 298.15 K (Hartree): -380.858252
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1713.098942491
Atomization energy at 298.15 K (kcal/mol): -1724.003793893
Atomization enthalpy at 298.15 K (kcal/mol): -1733.486709901
Atomization free energy at 298.15 K (kcal/mol): -1596.271826907