Molecule SMILES: C#CCn1nccn1
Rotational constants A, B, C (GHz): 5.66266, 1.36661, 1.30817
Dipole moment mu (Debye): 0.1699
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 932.448
Zero-point vibrational energy (Hartree): 0.096729
Internal energy at 0 K (Hartree): -357.605209
Internal energy at 298.15 K (Hartree): -357.598284
Enthalpy at 298.15 K (Hartree): -357.59734
Free energy at 298.15 K (Hartree): -357.637458
Heat capacity at 298.15 K (cal/mol K): 24.573
Atomization energy at 0 K (kcal/mol): -1329.315693109
Atomization energy at 298.15 K (kcal/mol): -1336.524516501
Atomization enthalpy at 298.15 K (kcal/mol): -1343.636075998
Atomization free energy at 298.15 K (kcal/mol): -1242.183558423