Molecule SMILES: C#CCCn1nccn1
Rotational constants A, B, C (GHz): 6.75079, 0.77686, 0.73839
Dipole moment mu (Debye): 0.1701
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1490.8106
Zero-point vibrational energy (Hartree): 0.125378
Internal energy at 0 K (Hartree): -396.901199
Internal energy at 298.15 K (Hartree): -396.892931
Enthalpy at 298.15 K (Hartree): -396.891986
Free energy at 298.15 K (Hartree): -396.935563
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1610.861411157
Atomization energy at 298.15 K (kcal/mol): -1619.893775703
Atomization enthalpy at 298.15 K (kcal/mol): -1628.783068197
Atomization free energy at 298.15 K (kcal/mol): -1502.5583778291