Molecule SMILES: N#CC12CCN3CC1C23
Rotational constants A, B, C (GHz): 3.63447, 1.47691, 1.25044
Dipole moment mu (Debye): 3.6201
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1003.5761
Zero-point vibrational energy (Hartree): 0.139152
Internal energy at 0 K (Hartree): -380.845792
Internal energy at 298.15 K (Hartree): -380.83898
Enthalpy at 298.15 K (Hartree): -380.838036
Free energy at 298.15 K (Hartree): -380.876872
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1724.697191338
Atomization energy at 298.15 K (kcal/mol): -1735.532389241
Atomization enthalpy at 298.15 K (kcal/mol): -1745.015305249
Atomization free energy at 298.15 K (kcal/mol): -1607.956044487