Molecule SMILES: C#Cc1c(cccn1)F
Rotational constants A, B, C (GHz): 2.99005, 1.55055, 1.02106
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1062.9221
Zero-point vibrational energy (Hartree): 0.089293
Internal energy at 0 K (Hartree): -423.596309
Internal energy at 298.15 K (Hartree): -423.589184
Enthalpy at 298.15 K (Hartree): -423.58824
Free energy at 298.15 K (Hartree): -423.627963
Heat capacity at 298.15 K (cal/mol K): 27.181
Atomization energy at 0 K (kcal/mol): -1484.1980919981
Atomization energy at 298.15 K (kcal/mol): -1491.2826686081
Atomization enthalpy at 298.15 K (kcal/mol): -1498.393600596
Atomization free energy at 298.15 K (kcal/mol): -1394.6983658551