Molecule SMILES: Cn1nc(nn1)CC#C
Rotational constants A, B, C (GHz): 4.23568, 0.977, 0.88654
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1311.4447
Zero-point vibrational energy (Hartree): 0.112276
Internal energy at 0 K (Hartree): -412.944029
Internal energy at 298.15 K (Hartree): -412.935441
Enthalpy at 298.15 K (Hartree): -412.934497
Free energy at 298.15 K (Hartree): -412.979298
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1489.133450283
Atomization energy at 298.15 K (kcal/mol): -1497.075831696
Atomization enthalpy at 298.15 K (kcal/mol): -1505.372755694
Atomization free energy at 298.15 K (kcal/mol): -1387.775686567