Molecule SMILES: c1c[nH]c(cc1=O)F
Rotational constants A, B, C (GHz): 3.92749, 1.83174, 1.24915
Dipole moment mu (Debye): 5.8522
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 857.3984
Zero-point vibrational energy (Hartree): 0.085053
Internal energy at 0 K (Hartree): -422.679993
Internal energy at 298.15 K (Hartree): -422.673749
Enthalpy at 298.15 K (Hartree): -422.672804
Free energy at 298.15 K (Hartree): -422.710402
Heat capacity at 298.15 K (cal/mol K): 23.815
Atomization energy at 0 K (kcal/mol): -1303.8827533391
Atomization energy at 298.15 K (kcal/mol): -1310.630357616
Atomization enthalpy at 298.15 K (kcal/mol): -1317.148293599
Atomization free energy at 298.15 K (kcal/mol): -1222.472873224