Molecule SMILES: N#CC12CN3CC(N1)C23
Rotational constants A, B, C (GHz): 4.07606, 1.43381, 1.26063
Dipole moment mu (Debye): 4.2579
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 983.3236
Zero-point vibrational energy (Hartree): 0.126981
Internal energy at 0 K (Hartree): -396.861053
Internal energy at 298.15 K (Hartree): -396.854357
Enthalpy at 298.15 K (Hartree): -396.853413
Free energy at 298.15 K (Hartree): -396.892062
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1585.669434843
Atomization energy at 298.15 K (kcal/mol): -1595.688243537
Atomization enthalpy at 298.15 K (kcal/mol): -1604.57816354
Atomization free energy at 298.15 K (kcal/mol): -1475.26110882