Molecule SMILES: C#CC1CN1CC1CN1
Rotational constants A, B, C (GHz): 4.10307, 0.90984, 0.82421
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1414.6525
Zero-point vibrational energy (Hartree): 0.158619
Internal energy at 0 K (Hartree): -381.968025
Internal energy at 298.15 K (Hartree): -381.958981
Enthalpy at 298.15 K (Hartree): -381.958037
Free energy at 298.15 K (Hartree): -382.002719
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1801.056879021
Atomization energy at 298.15 K (kcal/mol): -1812.2685823241
Atomization enthalpy at 298.15 K (kcal/mol): -1822.937490342
Atomization free energy at 298.15 K (kcal/mol): -1673.212587924