Molecule SMILES: Cc1ncnc(n1)C#C
Rotational constants A, B, C (GHz): 3.64952, 1.28096, 0.95373
Dipole moment mu (Debye): 0.6768
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1167.2818
Zero-point vibrational energy (Hartree): 0.100936
Internal energy at 0 K (Hartree): -395.753215
Internal energy at 298.15 K (Hartree): -395.745194
Enthalpy at 298.15 K (Hartree): -395.74425
Free energy at 298.15 K (Hartree): -395.787065
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1518.342739215
Atomization energy at 298.15 K (kcal/mol): -1525.7529929961
Atomization enthalpy at 298.15 K (kcal/mol): -1533.456920989
Atomization free energy at 298.15 K (kcal/mol): -1423.088128033