Molecule SMILES: N#CC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.72363, 1.46365, 1.3226
Dipole moment mu (Debye): 3.6838
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 982.5489
Zero-point vibrational energy (Hartree): 0.139193
Internal energy at 0 K (Hartree): -380.818358
Internal energy at 298.15 K (Hartree): -380.811767
Enthalpy at 298.15 K (Hartree): -380.810822
Free energy at 298.15 K (Hartree): -380.849278
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1707.482109432
Atomization energy at 298.15 K (kcal/mol): -1718.455986824
Atomization enthalpy at 298.15 K (kcal/mol): -1727.938275323
Atomization free energy at 298.15 K (kcal/mol): -1590.6405611411