Molecule SMILES: C#Cc1cnc(nn1)F
Rotational constants A, B, C (GHz): 6.19703, 1.04614, 0.89505
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1147.5572
Zero-point vibrational energy (Hartree): 0.065049
Internal energy at 0 K (Hartree): -455.666248
Internal energy at 298.15 K (Hartree): -455.659355
Enthalpy at 298.15 K (Hartree): -455.658411
Free energy at 298.15 K (Hartree): -455.697925
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1230.877101261
Atomization energy at 298.15 K (kcal/mol): -1236.328899453
Atomization enthalpy at 298.15 K (kcal/mol): -1242.253839431
Atomization free energy at 298.15 K (kcal/mol): -1154.146555759