Molecule SMILES: C#CCCc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.97033, 0.72091, 0.68505
Dipole moment mu (Debye): 0.3238
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1573.2299
Zero-point vibrational energy (Hartree): 0.125455
Internal energy at 0 K (Hartree): -396.904074
Internal energy at 298.15 K (Hartree): -396.89565
Enthalpy at 298.15 K (Hartree): -396.894706
Free energy at 298.15 K (Hartree): -396.939002
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1612.665499532
Atomization energy at 298.15 K (kcal/mol): -1621.599972674
Atomization enthalpy at 298.15 K (kcal/mol): -1630.489892677
Atomization free energy at 298.15 K (kcal/mol): -1504.7163812801