Molecule SMILES: C#Cc1c(nccn1)F
Rotational constants A, B, C (GHz): 3.07503, 1.58097, 1.04415
Dipole moment mu (Debye): 1.0334
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1028.8597
Zero-point vibrational energy (Hartree): 0.077565
Internal energy at 0 K (Hartree): -439.647772
Internal energy at 298.15 K (Hartree): -439.640809
Enthalpy at 298.15 K (Hartree): -439.639865
Free energy at 298.15 K (Hartree): -439.679386
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1367.887416321
Atomization energy at 298.15 K (kcal/mol): -1374.184469136
Atomization enthalpy at 298.15 K (kcal/mol): -1380.702405119
Atomization free energy at 298.15 K (kcal/mol): -1284.739963785