Molecule SMILES: C#Cc1ccnc(n1)F
Rotational constants A, B, C (GHz): 3.62445, 1.2565, 0.93304
Dipole moment mu (Debye): 3.6946
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1123.2978
Zero-point vibrational energy (Hartree): 0.077886
Internal energy at 0 K (Hartree): -439.658733
Internal energy at 298.15 K (Hartree): -439.651817
Enthalpy at 298.15 K (Hartree): -439.650873
Free energy at 298.15 K (Hartree): -439.690357
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1374.76554247
Atomization energy at 298.15 K (kcal/mol): -1381.092088208
Atomization enthalpy at 298.15 K (kcal/mol): -1387.610024191
Atomization free energy at 298.15 K (kcal/mol): -1291.624365024