Molecule SMILES: N#CC1CCCN2CC12
Rotational constants A, B, C (GHz): 2.98381, 1.36878, 1.0536
Dipole moment mu (Debye): 3.5969
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1148.5109
Zero-point vibrational energy (Hartree): 0.162221
Internal energy at 0 K (Hartree): -382.067824
Internal energy at 298.15 K (Hartree): -382.059977
Enthalpy at 298.15 K (Hartree): -382.059033
Free energy at 298.15 K (Hartree): -382.100337
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1863.681649712
Atomization energy at 298.15 K (kcal/mol): -1875.6444812881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.313389306
Atomization free energy at 298.15 K (kcal/mol): -1734.4687614861