Molecule SMILES: C#CCCn1cccn1
Rotational constants A, B, C (GHz): 6.68922, 0.76575, 0.721
Dipole moment mu (Debye): 1.9393
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1530.8869
Zero-point vibrational energy (Hartree): 0.136833
Internal energy at 0 K (Hartree): -380.85773
Internal energy at 298.15 K (Hartree): -380.849297
Enthalpy at 298.15 K (Hartree): -380.848353
Free energy at 298.15 K (Hartree): -380.892031
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1732.18839378
Atomization energy at 298.15 K (kcal/mol): -1742.006399594
Atomization enthalpy at 298.15 K (kcal/mol): -1751.489315602
Atomization free energy at 298.15 K (kcal/mol): -1617.468453418