Molecule SMILES: N#CC1CNC11CC1
Rotational constants A, B, C (GHz): 3.16788, 1.8834, 1.37691
Dipole moment mu (Debye): 4.5701
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 910.0584
Zero-point vibrational energy (Hartree): 0.131307
Internal energy at 0 K (Hartree): -342.7558
Internal energy at 298.15 K (Hartree): -342.748292
Enthalpy at 298.15 K (Hartree): -342.747347
Free energy at 298.15 K (Hartree): -342.788842
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1572.074452358
Atomization energy at 298.15 K (kcal/mol): -1581.583723744
Atomization enthalpy at 298.15 K (kcal/mol): -1590.473643747
Atomization free energy at 298.15 K (kcal/mol): -1465.69159657