Molecule SMILES: N#CC1NCC2CC12
Rotational constants A, B, C (GHz): 3.54164, 1.936, 1.55126
Dipole moment mu (Debye): 5.0959
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 843.3979
Zero-point vibrational energy (Hartree): 0.133351
Internal energy at 0 K (Hartree): -342.776793
Internal energy at 298.15 K (Hartree): -342.769903
Enthalpy at 298.15 K (Hartree): -342.768959
Free energy at 298.15 K (Hartree): -342.808306
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1585.247748795
Atomization energy at 298.15 K (kcal/mol): -1595.144820743
Atomization enthalpy at 298.15 K (kcal/mol): -1604.035368255
Atomization free energy at 298.15 K (kcal/mol): -1477.905431746