Molecule SMILES: Cc1ccc(nc1)F
Rotational constants A, B, C (GHz): 5.72655, 1.48039, 1.18494
Dipole moment mu (Debye): 3.318
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 947.5613
Zero-point vibrational energy (Hartree): 0.108085
Internal energy at 0 K (Hartree): -386.76071
Internal energy at 298.15 K (Hartree): -386.753954
Enthalpy at 298.15 K (Hartree): -386.75301
Free energy at 298.15 K (Hartree): -386.792042
Heat capacity at 298.15 K (cal/mol K): 24.96
Atomization energy at 0 K (kcal/mol): -1490.866630141
Atomization energy at 298.15 K (kcal/mol): -1499.0706828071
Atomization enthalpy at 298.15 K (kcal/mol): -1506.7752383091
Atomization free energy at 298.15 K (kcal/mol): -1396.921002733