Molecule SMILES: N#CC12CC(CC1)N2
Rotational constants A, B, C (GHz): 4.58995, 1.70811, 1.55437
Dipole moment mu (Debye): 4.6976
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 845.5057
Zero-point vibrational energy (Hartree): 0.133989
Internal energy at 0 K (Hartree): -342.777164
Internal energy at 298.15 K (Hartree): -342.770806
Enthalpy at 298.15 K (Hartree): -342.769862
Free energy at 298.15 K (Hartree): -342.807503
Heat capacity at 298.15 K (cal/mol K): 25.298
Atomization energy at 0 K (kcal/mol): -1585.480554634
Atomization energy at 298.15 K (kcal/mol): -1595.71146137
Atomization enthalpy at 298.15 K (kcal/mol): -1604.602008882
Atomization free energy at 298.15 K (kcal/mol): -1477.401542019