Molecule SMILES: N#CC1NCC2CCC12
Rotational constants A, B, C (GHz): 2.61443, 1.56077, 1.18725
Dipole moment mu (Debye): 4.9112
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1080.2854
Zero-point vibrational energy (Hartree): 0.162681
Internal energy at 0 K (Hartree): -382.070175
Internal energy at 298.15 K (Hartree): -382.062415
Enthalpy at 298.15 K (Hartree): -382.061471
Free energy at 298.15 K (Hartree): -382.102978
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1865.156923371
Atomization energy at 298.15 K (kcal/mol): -1877.17434823
Atomization enthalpy at 298.15 K (kcal/mol): -1887.843256248
Atomization free energy at 298.15 K (kcal/mol): -1736.126012755