Molecule SMILES: C#Cc1cnccn1
Rotational constants A, B, C (GHz): 6.05524, 1.60911, 1.27128
Dipole moment mu (Debye): 0.0375
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 877.5911
Zero-point vibrational energy (Hartree): 0.085425
Internal energy at 0 K (Hartree): -340.395789
Internal energy at 298.15 K (Hartree): -340.389547
Enthalpy at 298.15 K (Hartree): -340.388602
Free energy at 298.15 K (Hartree): -340.426168
Heat capacity at 298.15 K (cal/mol K): 23.373
Atomization energy at 0 K (kcal/mol): -1346.849549587
Atomization energy at 298.15 K (kcal/mol): -1353.599036391
Atomization enthalpy at 298.15 K (kcal/mol): -1360.116972374
Atomization free energy at 298.15 K (kcal/mol): -1265.5375608761