Molecule SMILES: C#Cc1cccc(c1)F
Rotational constants A, B, C (GHz): 3.39397, 1.18373, 0.87763
Dipole moment mu (Debye): 1.1105
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1209.72
Zero-point vibrational energy (Hartree): 0.100969
Internal energy at 0 K (Hartree): -407.553657
Internal energy at 298.15 K (Hartree): -407.546393
Enthalpy at 298.15 K (Hartree): -407.545448
Free energy at 298.15 K (Hartree): -407.585399
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1606.037749474
Atomization energy at 298.15 K (kcal/mol): -1613.9242825861
Atomization enthalpy at 298.15 K (kcal/mol): -1621.62758307
Atomization free energy at 298.15 K (kcal/mol): -1510.215870156