Molecule SMILES: C#CCCn1ccnc1
Rotational constants A, B, C (GHz): 6.74419, 0.74499, 0.70744
Dipole moment mu (Debye): 3.3723
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1550.4833
Zero-point vibrational energy (Hartree): 0.136858
Internal energy at 0 K (Hartree): -380.870935
Internal energy at 298.15 K (Hartree): -380.862487
Enthalpy at 298.15 K (Hartree): -380.861542
Free energy at 298.15 K (Hartree): -380.905134
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1740.474650125
Atomization energy at 298.15 K (kcal/mol): -1750.2832433041
Atomization enthalpy at 298.15 K (kcal/mol): -1759.765531803
Atomization free energy at 298.15 K (kcal/mol): -1625.690703845