Molecule SMILES: N#CC12NCC1C1CC21
Rotational constants A, B, C (GHz): 2.90016, 1.61378, 1.31179
Dipole moment mu (Debye): 3.4486
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 995.0787
Zero-point vibrational energy (Hartree): 0.137826
Internal energy at 0 K (Hartree): -380.814844
Internal energy at 298.15 K (Hartree): -380.807638
Enthalpy at 298.15 K (Hartree): -380.806694
Free energy at 298.15 K (Hartree): -380.846305
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1705.277042806
Atomization energy at 298.15 K (kcal/mol): -1715.865002163
Atomization enthalpy at 298.15 K (kcal/mol): -1725.347918171
Atomization free energy at 298.15 K (kcal/mol): -1588.774976884