Molecule SMILES: C#Cc1ncc(cn1)F
Rotational constants A, B, C (GHz): 6.05825, 1.0211, 0.87382
Dipole moment mu (Debye): 0.8446
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1184.3566
Zero-point vibrational energy (Hartree): 0.077337
Internal energy at 0 K (Hartree): -439.641879
Internal energy at 298.15 K (Hartree): -439.634868
Enthalpy at 298.15 K (Hartree): -439.633924
Free energy at 298.15 K (Hartree): -439.67353
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1364.189505784
Atomization energy at 298.15 K (kcal/mol): -1370.456438167
Atomization enthalpy at 298.15 K (kcal/mol): -1376.97437415
Atomization free energy at 298.15 K (kcal/mol): -1281.065271081