Molecule SMILES: N#CC1CCCCCN1
Rotational constants A, B, C (GHz): 2.89827, 1.15919, 0.89203
Dipole moment mu (Debye): 4.8362
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1324.8134
Zero-point vibrational energy (Hartree): 0.185643
Internal energy at 0 K (Hartree): -383.28683
Internal energy at 298.15 K (Hartree): -383.278077
Enthalpy at 298.15 K (Hartree): -383.277133
Free energy at 298.15 K (Hartree): -383.320471
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -2000.767265852
Atomization energy at 298.15 K (kcal/mol): -2013.9386797621
Atomization enthalpy at 298.15 K (kcal/mol): -2025.79357979
Atomization free energy at 298.15 K (kcal/mol): -1858.891246006