Molecule SMILES: C#CCc1cncnc1
Rotational constants A, B, C (GHz): 4.52337, 1.06789, 0.87815
Dipole moment mu (Debye): 2.3954
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1246.5602
Zero-point vibrational energy (Hartree): 0.113857
Internal energy at 0 K (Hartree): -379.686728
Internal energy at 298.15 K (Hartree): -379.679004
Enthalpy at 298.15 K (Hartree): -379.67806
Free energy at 298.15 K (Hartree): -379.720436
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1625.2257196761
Atomization energy at 298.15 K (kcal/mol): -1633.7115238831
Atomization enthalpy at 298.15 K (kcal/mol): -1642.008447881
Atomization free energy at 298.15 K (kcal/mol): -1523.5046282491