Molecule SMILES: C#Cc1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 6.81606, 1.08162, 0.94476
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1178.4633
Zero-point vibrational energy (Hartree): 0.102254
Internal energy at 0 K (Hartree): -395.680343
Internal energy at 298.15 K (Hartree): -395.673056
Enthalpy at 298.15 K (Hartree): -395.672112
Free energy at 298.15 K (Hartree): -395.71245
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1472.614903367
Atomization energy at 298.15 K (kcal/mol): -1480.485748754
Atomization enthalpy at 298.15 K (kcal/mol): -1488.189676747
Atomization free energy at 298.15 K (kcal/mol): -1376.266543998